October 2010 Archives by thread

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Starting: Fri Oct 1 00:52:36 CEST 2010
Ending: Sun Oct 31 23:27:48 CET 2010
Messages: 911

• [gmx-users] grompp Input/Output Error   Dallas Warren
• [gmx-users] Re: NAMD simulation in Gromacs   Roland Schulz
  • [gmx-users] Re: NAMD simulation in Gromacs   Roland Schulz
  • [gmx-users] Re: NAMD simulation in Gromacs   oguz gurbulak
• [gmx-users] Another error that keeps comming up.   Roland Schulz
  • [gmx-users] Another error that keeps comming up.   TJ Mustard
• [gmx-users] the density of liquid benzene is too large   Cenfeng Fu
  • [gmx-users] the density of liquid benzene is too large   Justin A. Lemkul
• [gmx-users] cholesterol   #ZHAO LINA#
  • [gmx-users] cholesterol   Justin A. Lemkul
    • [gmx-users] cholesterol   #ZHAO LINA#
      • [gmx-users] cholesterol   Justin A. Lemkul
      • [gmx-users] cholesterol   #ZHAO LINA#
      • [gmx-users] cholesterol   Thomas Piggot
      • [gmx-users] cholesterol   #ZHAO LINA#
• [gmx-users] Synthesis of Polyethylene SUrface Topology   Yash Gandhi
  • [gmx-users] Synthesis of Polyethylene SUrface Topology   Justin A. Lemkul
• [gmx-users] xpm file   Carla Jamous
  • [gmx-users] xpm file   Justin A. Lemkul
    • [gmx-users] xpm file   Carla Jamous
      • [gmx-users] xpm file   Erik Marklund
• [gmx-users] charmm c36 lipids   Pär Bjelkmar
  • [gmx-users] charmm c36 lipids   Thomas Piggot
    • [gmx-users] charmm c36 lipids   Nicolas SAPAY
• [gmx-users] charmm c36 lipids   Pär Bjelkmar
  • [gmx-users] charmm c36 lipids   Thomas Piggot
• [gmx-users] Is there a setting for defualt genion selection?   TJ Mustard
  • [gmx-users] Is there a setting for defualt genion selection?   Justin A. Lemkul
    • [gmx-users] Is there a setting for defualt genion selection?   TJ Mustard
• [gmx-users] Is GROMACS right for 2-D Potential?   Mick Warehime
• [gmx-users] gromacs synaptic package manager   ahmet yıldırım
  • [gmx-users] gromacs synaptic package manager   Justin A. Lemkul
    • [gmx-users] gromacs synaptic package manager   ahmet yıldırım
      • [gmx-users] gromacs synaptic package manager   Roland Schulz
      • [gmx-users] gromacs synaptic package manager   ahmet yıldırım
      • [gmx-users] gromacs synaptic package manager   Roland Schulz
      • [gmx-users] gromacs synaptic package manager   Justin A. Lemkul
      • [gmx-users] gromacs synaptic package manager   ahmet yıldırım
      • [gmx-users] gromacs synaptic package manager   Justin A. Lemkul
• [gmx-users] numerical matrix from xpm file   Anupam Nath Jha
  • [gmx-users] numerical matrix from xpm file   Mark Abraham
    • [gmx-users] numerical matrix from xpm file   Anupam Nath Jha
      • [gmx-users] numerical matrix from xpm file   Tsjerk Wassenaar
      • [gmx-users] numerical matrix from xpm file   Anupam Nath Jha
• [gmx-users] Dispersion correction in a heterogeneous system   Mikhail Stukan
  • [gmx-users] Dispersion correction in a heterogeneous system   Berk Hess
• [gmx-users] gromacs synaptic package manager   Justin A. Lemkul
• [gmx-users] Gromacs opening intern position?   S. Mohamadi
• [gmx-users] LJ potential   Amir Marcovitz
• [gmx-users] Re: resolved pdb2gmx   Justin A. Lemkul
• [gmx-users] Re: resolved pdb2gmx   Justin A. Lemkul
• [gmx-users] Split pmf   Петр Попов
  • [gmx-users] Split pmf   Jochen Hub
    • [gmx-users] Split pmf   Петр Попов
• [gmx-users] charmm tip5p in Gmx 4.5.2   Yao Yao
• [gmx-users] resolved pdm2gmx   ahmet yıldırım
  • [gmx-users] resolved pdm2gmx   Mark Abraham
    • [gmx-users] resolved pdm2gmx   ahmet yıldırım
      • [gmx-users] resolved pdm2gmx   Mark Abraham
• [gmx-users] Dispersion correction in a heterogeneous   Mikhail Stukan
• [gmx-users] charmm c36 lipids   Pär Bjelkmar
• [gmx-users] last frame in trr   Floris Buelens
  • [gmx-users] last frame in trr   Berk Hess
• [gmx-users] Polyethylene Surface generation   Yash Gandhi
  • [gmx-users] Polyethylene Surface generation   Mark Abraham
• [gmx-users] Fw: last frame in trr   Floris Buelens
  • [gmx-users] Fw: last frame in trr   Tsjerk Wassenaar
• [gmx-users] an example to test mdrun-gpu x mdrun   Szilárd Páll
• [gmx-users] about COM pulling and g_dist   zhongjin
• [gmx-users] Reg: Putting molecules on one side of the box   vinothkumar mohanakrishnan
  • [gmx-users] Reg: Putting molecules on one side of the box   Mark Abraham
    • [gmx-users] Reg: Putting molecules on one side of the box   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Putting molecules on one side of the box   Mark Abraham
      • [gmx-users] Reg: Putting molecules on one side of the box   Chandan Choudhury
• [gmx-users] Re: pdb2gmx problem   David van der Spoel
• [gmx-users] about COM pulling and g_dist   chris.neale at utoronto.ca
• [gmx-users] protein embedded into membrane.   #ZHAO LINA#
  • [gmx-users] protein embedded into membrane.   Justin A. Lemkul
    • [gmx-users] protein embedded into membrane.   #ZHAO LINA#
      • [gmx-users] protein embedded into membrane.   Justin A. Lemkul
• [gmx-users] Can I customize Gromacs (e.g., on-fly-analysis) with multi-threading enabled?   吴鹏
  • [gmx-users] Can I customize Gromacs (e.g., on-fly-analysis) with multi-threading enabled?   Mark Abraham
    • [gmx-users] Can I customize Gromacs (e.g., on-fly-analysis) with multi-threading enabled?   吴鹏
• [gmx-users] charmm tip5p in Gmx 4.5.2   Yao Yao
  • [gmx-users] charmm tip5p in Gmx 4.5.2   Szilárd Páll
    • [gmx-users] charmm tip5p in Gmx 4.5.2   Berk Hess
      • [gmx-users] charmm tip5p in Gmx 4.5.X   Yao Yao
      • [gmx-users] charmm tip5p in Gmx 4.5.X   Justin A. Lemkul
• [gmx-users] unconstrained_start vs. continuation in Gromacs 4.5.x manual   Oliver Stueker
  • [gmx-users] unconstrained_start vs. continuation in Gromacs 4.5.x manual   Mark Abraham
• [gmx-users] about COM pulling and g_dist   zhongjin
• [gmx-users] about COM pulling and g_dist   zhongjin
• [gmx-users] about COM pulling and g_dist   zhongjin
• [gmx-users] 转发: about COM pulling and g_dist   zhongjin
• [gmx-users] Reg: Prodrg topology   vinothkumar mohanakrishnan
  • [gmx-users] Reg: Prodrg topology   Mark Abraham
    • [gmx-users] Reg: Prodrg topology   vinothkumar mohanakrishnan
• [gmx-users] Water molecule starting at atom x can not be settled - minimization step   Trang
  • [gmx-users] Water molecule starting at atom x can not be settled - minimization step   Mark Abraham
• [gmx-users] Re: [gmx-developers] Simulations on GPU   Szilárd Páll
  • [gmx-users] Re: [gmx-developers] Simulations on GPU   Szilárd Páll
• [gmx-users] Reg:Equilibration   vinothkumar mohanakrishnan
  • [gmx-users] Reg:Equilibration   Justin A. Lemkul
  • [gmx-users] Reg:Equilibration   Anil Mhashal
    • [gmx-users] Reg:Equilibration   vinothkumar mohanakrishnan
      • [gmx-users] Reg:Equilibration   Anil Mhashal
      • [gmx-users] Reg:Equilibration   Justin A. Lemkul
      • [gmx-users] Reg:Equilibration   Anil Mhashal
      • [gmx-users] Reg:Equilibration   Mark Abraham
• [gmx-users] about COM pulling and g_dist   chris.neale at utoronto.ca
• [gmx-users] g_h2order for 5 sites water   Mikhail Stukan
• [gmx-users] Use the TIP4P water model in the gmx2 force field   kecy_wu at sina.com
  • [gmx-users] Use the TIP4P water model in the gmx2 force field   Berk Hess
• [gmx-users] ffamber94 parameters   Artur Panczakiewicz
  • [gmx-users] ffamber94 parameters   Mark Abraham
  • [gmx-users] ffamber94 parameters   Berk Hess
• [gmx-users] Installation of gromacs on a cluster with gcc version 4.1.2   rashmi at chem.iitb.ac.in
  • [gmx-users] Installation of gromacs on a cluster with gcc version 4.1.2   Berk Hess
  • [gmx-users] Installation of gromacs on a cluster with gcc version 4.1.2   Jussi Lehtola
• [gmx-users] DMSO compressibility   Sebastian Waltz
• [gmx-users] g_densmap time-position-density output   Paymon Pirzadeh
• [gmx-users] Simulations on GPU   Igor Leontyev
  • [gmx-users] Simulations on GPU   Szilárd Páll
  • [gmx-users] Simulations on GPU   Rossen Apostolov
• [gmx-users] Re : installation of gromacs in windows on cygwin   bharat gupta
  • [gmx-users] Re : installation of gromacs in windows on cygwin   Justin A. Lemkul
    • [gmx-users] Re : installation of gromacs in windows on cygwin   bharat gupta
      • [gmx-users] Re : installation of gromacs in windows on cygwin   Justin A. Lemkul
      • [gmx-users] Re : installation of gromacs in windows on cygwin   bharat gupta
      • [gmx-users] Re : installation of gromacs in windows on cygwin   Justin A. Lemkul
      • [gmx-users] Re : installation of gromacs in windows on cygwin   #ZHAO LINA#
      • [gmx-users] Re : installation of gromacs in windows on cygwin   Justin A. Lemkul
      • [gmx-users] Re : installation of gromacs in windows on cygwin   Roland Schulz
• [gmx-users] Reg: Energy minimisation of hexane   vinothkumar mohanakrishnan
  • [gmx-users] Reg: Energy minimisation of hexane   Mark Abraham
    • [gmx-users] Reg: Energy minimisation of hexane   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Energy minimisation of hexane   Mark Abraham
• [gmx-users] New shell water model, tabulated bonding interactions, and the documentation.   Eric Shamay
  • [gmx-users] New shell water model, tabulated bonding interactions, and the documentation.   Mark Abraham
• [gmx-users] How can I best setup the nodes number   #ZHAO LINA#
  • [gmx-users] How can I best setup the nodes number   vinothkumar mohanakrishnan
    • [gmx-users] How can I best setup the nodes number   #ZHAO LINA#
  • [gmx-users] How can I best setup the nodes number   Mark Abraham
• [gmx-users] reg. water mol. and its residence time   babu gokul
  • [gmx-users] reg. water mol. and its residence time   Erik Marklund
• [gmx-users] About the charge   Anil Mhashal
• [gmx-users] CHARMM36 Force Field   Thomas Piggot
• [gmx-users] do_dssp fatal error   Paymon Pirzadeh
  • [gmx-users] do_dssp fatal error   Justin A. Lemkul
    • [gmx-users] do_dssp fatal error   Paymon Pirzadeh
• [gmx-users] Re: About the charge   Vitaly Chaban
  • [gmx-users] Re: About the charge   Mark Abraham
• [gmx-users] make_ndx for do_dssp   Paymon Pirzadeh
  • [gmx-users] make_ndx for do_dssp   Justin A. Lemkul
    • [gmx-users] make_ndx for do_dssp   Paymon Pirzadeh
      • [gmx-users] make_ndx for do_dssp   Justin A. Lemkul
      • [gmx-users] make_ndx for do_dssp   Paymon Pirzadeh
      • [gmx-users] make_ndx for do_dssp   Justin A. Lemkul
      • [gmx-users] Self Diffusion contant   teklebrh at ualberta.ca
      • [gmx-users] Self Diffusion contant   Javier Cerezo
• [gmx-users] A simple question   Xiaoling Leng
  • [gmx-users] A simple question   Mark Abraham
• [gmx-users] Re: Problem with pressure coupling   Ondrej Marsalek
  • [gmx-users] Re: Problem with pressure coupling   Justin A. Lemkul
  • [gmx-users] Re: Problem with pressure coupling   Berk Hess
    • [gmx-users] Re: Problem with pressure coupling   Ondrej Marsalek
      • [gmx-users] Re: Problem with pressure coupling   Berk Hess
• [gmx-users] best parameters for energy determination with GBSA   Ehud Schreiber
  • [gmx-users] best parameters for energy determination with GBSA   Per Larsson
• [gmx-users] SwissParam   Michel Cuendet
  • [gmx-users] SwissParam   Rossen Apostolov
• [gmx-users] forces from trajectory   Sikandar Mashayak
  • [gmx-users] Re: forces from trajectory   Sikandar Mashayak
    • [gmx-users] Re: forces from trajectory   Mark Abraham
    • [gmx-users] Re: forces from trajectory   Francesco Oteri
• [gmx-users] Problem with PME + test particle insertion   Kevin Daly
  • [gmx-users] Problem with PME + test particle insertion   Berk Hess
• [gmx-users] free energy calculation problem   Павел Кудрявцев
  • [gmx-users] free energy calculation problem   Justin A. Lemkul
• [gmx-users] Simulations on GPU   Igor Leontyev
• [gmx-users] Charmm27 parameterization problems in GMX 4.5.1   Christian Seifert
  • [gmx-users] Charmm27 parameterization problems in GMX 4.5.1   Roland Schulz
    • [gmx-users] Charmm27 parameterization problems in GMX 4.5.1   Christian Seifert
• [gmx-users] OPLS-AA force field   lammps lammps
  • [gmx-users] OPLS-AA force field   Jochen Hub
• [gmx-users] Installation failed   Kamalesh Roy
  • [gmx-users] Installation failed   Justin A. Lemkul
• [gmx-users] Job crash: checkpoint file   Jianhui Tian
  • [gmx-users] Job crash: checkpoint file   Justin A. Lemkul
    • [gmx-users] Job crash: checkpoint file   Shi, Chuanyin
      • [gmx-users] Job crash: checkpoint file   David van der Spoel
      • [gmx-users] Job crash: checkpoint file   Shi, Chuanyin
• [gmx-users] questions about some mdp options in 4.5.1   Michael Brunsteiner
• [gmx-users] COM Pulling   Ariel Alvarez
• [gmx-users] how to write a rtp file for amido amine   lammps lammps
  • [gmx-users] how to write a rtp file for amido amine   Mark Abraham
    • [gmx-users] how to write a rtp file for amido amine   lammps lammps
      • [gmx-users] how to write a rtp file for amido amine   Justin A. Lemkul
      • [gmx-users] how to write a rtp file for amido amine   lammps lammps
      • [gmx-users] how to write a rtp file for amido amine   Justin A. Lemkul
      • [gmx-users] how to write a rtp file for amido amine   lammps lammps
• [gmx-users] output force   Петр Попов
  • [gmx-users] output force   Mark Abraham
    • [gmx-users] output force   Петр Попов
      • [gmx-users] output force   Justin A. Lemkul
      • [gmx-users] output force   Петр Попов
      • [gmx-users] output force   Justin A. Lemkul
      • [gmx-users] output force   Петр Попов
      • [gmx-users] output force   Петр Попов
      • [gmx-users] output force   Justin A. Lemkul
      • [gmx-users] output force   Justin A. Lemkul
      • [gmx-users] output force   Петр Попов
      • [gmx-users] output force   Justin A. Lemkul
      • [gmx-users] output force   Mark Abraham
      • [gmx-users] output force   Justin A. Lemkul
      • [gmx-users] output force   Dallas Warren
      • [gmx-users] output force   Петр Попов
• [gmx-users] Re: gmx-users Digest, Vol 78, Issue 52   tjmu_hacker at yahoo.com.cn
• [gmx-users] the total charge of a neutral molecules is not zero   lammps lammps
  • [gmx-users] the total charge of a neutral molecules is not zero   Justin A. Lemkul
• [gmx-users] Reg: Installing gromacs in cygwin   vinothkumar mohanakrishnan
  • [gmx-users] Reg: Installing gromacs in cygwin   Mark Abraham
    • [gmx-users] Reg: Installing gromacs in cygwin   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Installing gromacs in cygwin   Mark Abraham
      • [gmx-users] Reg: Installing gromacs in cygwin   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Installing gromacs in cygwin   Justin A. Lemkul
      • [gmx-users] Reg: Installing gromacs in cygwin   vinothkumar mohanakrishnan
• [gmx-users] Gromacs benchmarking results   vivek sharma
  • [gmx-users] Gromacs benchmarking results   Mark Abraham
    • [gmx-users] Gromacs benchmarking results   David van der Spoel
• [gmx-users] do_dssp failed to execute   Sunita Patel
  • [gmx-users] do_dssp failed to execute   Mark Abraham
    • [gmx-users] do_dssp failed to execute   Sunita Patel
      • [gmx-users] do_dssp failed to execute   Justin A. Lemkul
• [gmx-users] Percentage of H-bonds   Carla Jamous
  • [gmx-users] Percentage of H-bonds   Oliver Grant
  • [gmx-users] Percentage of H-bonds   Justin A. Lemkul
    • [gmx-users] Percentage of H-bonds   Carla Jamous
    • [gmx-users] Percentage of H-bonds   Carla Jamous
      • [gmx-users] Percentage of H-bonds   Justin A. Lemkul
      • [gmx-users] Percentage of H-bonds   Carla Jamous
      • [gmx-users] Percentage of H-bonds   Justin A. Lemkul
      • [gmx-users] Percentage of H-bonds   Carla Jamous
• [gmx-users] Force field definitions in 4.0 and 4.5   ms
  • [gmx-users] Force field definitions in 4.0 and 4.5   Justin A. Lemkul
    • [gmx-users] Force field definitions in 4.0 and 4.5   ms
• [gmx-users] xpm2ps   shiva birgani
  • [gmx-users] xpm2ps   Justin A. Lemkul
• [gmx-users] FYI: Fedora packages of Gromacs updated to 4.5.1   Jussi Lehtola
• [gmx-users] Compiling with ICC: advantages and -if yes- a suitable protocol? (it seems I can't)   ms
  • [gmx-users] Compiling with ICC: advantages and -if yes- a suitable protocol? (it seems I can't)   Mark Abraham
    • [gmx-users] Compiling with ICC: advantages and -if yes- a suitable protocol? (it seems I can't)   ms
      • [gmx-users] Compiling with ICC: advantages and -if yes- a suitable protocol? (it seems I can't)   Mark Abraham
• [gmx-users] Self Diffusion contant   Igor Leontyev
• [gmx-users] Gromacs benchmarking results   Igor Leontyev
• [gmx-users] Simulations on GPU   Igor Leontyev
• [gmx-users] problem of parallel run in gromacs-4.5.1   fancy2012
  • [gmx-users] problem of parallel run in gromacs-4.5.1   Mark Abraham
• [gmx-users] problems of compiling gromacs-4.5.1   fancy2012
  • [gmx-users] problems of compiling gromacs-4.5.1   Mark Abraham
  • [gmx-users] problems of compiling gromacs-4.5.1   Roland Schulz
• [gmx-users] output force - 2   Петр Попов
  • [gmx-users] output force - 2   Justin A. Lemkul
    • [gmx-users] output force - 2   Петр Попов
      • [gmx-users] output force - 2   Justin A. Lemkul
      • [gmx-users] output force - 2   Петр Попов
      • [gmx-users] output force - 2   Mark Abraham
• [gmx-users] select waters in CNT   zhongjin
  • [gmx-users] select waters in CNT   Teemu Murtola
    • [gmx-users] select waters in CNT   Teemu Murtola
• [gmx-users] g_gyrate   C. Batistakis
  • [gmx-users] g_gyrate   Mark Abraham
    • [gmx-users] g_gyrate   C. Batistakis
      • [gmx-users] g_gyrate   Mark Abraham
• [gmx-users] g_density options   vferrario at units.it
  • [gmx-users] g_density options   Justin A. Lemkul
    • [gmx-users] g_density options   Justin A. Lemkul
      • [gmx-users] g_density options   vferrario at units.it
      • [gmx-users] g_density options   Justin A. Lemkul
      • [gmx-users] g_density options   Mark Abraham
      • [gmx-users] g_density options   Baofu Qiao
• [gmx-users] Equilibration of POPC - Lipid molecules jump out of box   NG HUI WEN
  • [gmx-users] Equilibration of POPC - Lipid molecules jump out of box   Justin A. Lemkul
    • [gmx-users] Equilibration of POPC - Lipid molecules jump outof box   NG HUI WEN
• [gmx-users] swiss param query,   ram bio
  • [gmx-users] swiss param query,   Justin A. Lemkul
• [gmx-users] query regarding missing residues   sonali dhindwal
  • [gmx-users] query regarding missing residues   Mark Abraham
  • [gmx-users] query regarding missing residues   Justin A. Lemkul
    • [gmx-users] query regarding missing residues   sonali dhindwal
• [gmx-users] Re: swiss param query   Michel Cuendet
  • [gmx-users] Re: swiss param query   David van der Spoel
• [gmx-users] top file for two seperate peptides   Qian Wang
  • [gmx-users] top file for two seperate peptides   Justin A. Lemkul
    • [gmx-users] top file for two seperate peptides   Qian Wang
      • [gmx-users] top file for two seperate peptides   Justin A. Lemkul
      • [gmx-users] top file for two seperate peptides   Qian Wang
• [gmx-users] How to incorporate WALP and KALP peptide in a Martini bilayer   Sanku M
  • [gmx-users] How to incorporate WALP and KALP peptide in a Martini bilayer   Justin A. Lemkul
    • [gmx-users] How to incorporate WALP and KALP peptide in a Martini bilayer   Thomas Piggot
      • [gmx-users] How to incorporate WALP and KALP peptide in a Martini bilayer   Sanku M
      • [gmx-users] How to incorporate WALP and KALP peptide in a Martini bilayer   Justin A. Lemkul
• [gmx-users] Re: swiss param query   Michel Cuendet
• [gmx-users] g_velacc problem   Eudes Fileti
  • [gmx-users] g_velacc problem   Florian Dommert
• [gmx-users] query on decomposing potential of mean force   Sanku M
• [gmx-users] why does trjcat take so much memory?   chris.neale at utoronto.ca
  • [gmx-users] why does trjcat take so much memory?   Mark Abraham
  • [gmx-users] why does trjcat take so much memory?   David van der Spoel
    • [gmx-users] why does trjcat take so much memory?   Berk Hess
    • [gmx-users] why does trjcat take so much memory?   Roland Schulz
• [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sathish
  • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Mark Abraham
    • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sathish
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Mark Abraham
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Mark Abraham
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sathish
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   David van der Spoel
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sathish
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Justin A. Lemkul
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sathish
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Mark Abraham
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sikandar Mashayak
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sander Pronk
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sikandar Mashayak
      • [gmx-users] Gromacs installation problem @ RHEL5.5 server   Sathish
• [gmx-users] why does trjcat take so much memory?   chris.neale at utoronto.ca
  • [gmx-users] why does trjcat take so much memory?   Roland Schulz
• [gmx-users] the problem of gromacs-4.5.1 has been solved   fancy2012
  • [gmx-users] the problem of gromacs-4.5.1 has been solved   Francesco Oteri
• [gmx-users] Re: Re: g_velacc problem (Florian Dommert)   Eudes Fileti
  • [gmx-users] Re: Re: g_velacc problem (Florian Dommert)   Florian Dommert
    • [gmx-users] Re: Re: g_velacc problem (Florian Dommert)   Florian Dommert
• [gmx-users] Invitation to connect on LinkedIn   Yuno Lee via LinkedIn
• [gmx-users] why does trjcat take so much memory?   chris.neale at utoronto.ca
• [gmx-users] Re: Segmantation fault at g_traj   Susanne Fritz
  • [gmx-users] Re: Segmantation fault at g_traj   Justin A. Lemkul
• [gmx-users] free energy decomposition   Sanku M
• [gmx-users] Polar Hydrogen missing using PRODRG   Jennifer Williams
  • [gmx-users] Polar Hydrogen missing using PRODRG   Justin A. Lemkul
    • [gmx-users] Polar Hydrogen missing using PRODRG   Jennifer Williams
      • [gmx-users] Polar Hydrogen missing using PRODRG   Justin A. Lemkul
      • [gmx-users] Polar Hydrogen missing using PRODRG   Jennifer Williams
      • [gmx-users] Polar Hydrogen missing using PRODRG   Justin A. Lemkul
• [gmx-users] REMD speed calculation compared to classical MD   ABEL Stephane 175950
  • [gmx-users] REMD speed calculation compared to classical MD   XAvier Periole
    • [gmx-users] REMD speed calculation compared to classical MD   David van der Spoel
• [gmx-users] Martini parameters for monoolein   George Khelashvili
  • [gmx-users] Martini parameters for monoolein   XAvier Periole
    • [gmx-users] Martini parameters for monoolein   George Khelashvili
      • [gmx-users] Martini parameters for monoolein   XAvier Periole
  • [gmx-users] Martini parameters for monoolein   Javier Cerezo
    • [gmx-users] Martini parameters for monoolein   Javier Cerezo
    • [gmx-users] Martini parameters for monoolein   George Khelashvili
• [gmx-users] Joining groups for simultaneous analysis in DSSP   Ali Naqvi
  • [gmx-users] Joining groups for simultaneous analysis in DSSP   Justin A. Lemkul
• [gmx-users] free energy decomposition   Chris Neale
  • [gmx-users] free energy decomposition   David van der Spoel
    • [gmx-users] free energy decomposition[David Van der Spoel]   Sanku M
  • [gmx-users] free energy decomposition   Sanku M
• [gmx-users] REMD speed calculation compared to classical MD   Chris Neale
• [gmx-users] Re: Joining groups for simultaneous analysis in DSSP (Justin A. Lemkul)   Ali Naqvi
• [gmx-users] REMD speed calculation compared to classical MD   ABEL Stephane 175950
• [gmx-users] free energy decomposition   Chris Neale
• [gmx-users] surface tension calcualtion   Rohit Malshe
• [gmx-users] remd with disre in gmx4.0.7   Spitaleri Andrea
  • [gmx-users] remd with disre in gmx4.0.7   Justin A. Lemkul
    • [gmx-users] remd with disre in gmx4.0.7   Mark Abraham
      • R: [gmx-users] remd with disre in gmx4.0.7   Spitaleri Andrea
• [gmx-users] ST2 water   Yang Liu
  • [gmx-users] ST2 water   Mark Abraham
• [gmx-users] Re: the density of liquid benzene is too large   Cenfeng Fu
  • [gmx-users] Re: the density of liquid benzene is too large   Justin A. Lemkul
• [gmx-users] Using MDS for protein folding kinetics studies   bharat gupta
• Antw: [gmx-users] free energy decomposition   Emanuel Peter
• [gmx-users] Please guide me   mohsen ramezanpour
  • [gmx-users] Please guide me   ms
    • [gmx-users] Please guide me   mohsen ramezanpour
      • [gmx-users] Please guide me   mohsen ramezanpour
      • [gmx-users] Please guide me   Justin A. Lemkul
• [gmx-users] Help to run demo- reg   Sathish
  • [gmx-users] Help to run demo- reg   Mark Abraham
• [gmx-users] g_velacc problem   Eudes Fileti
  • [gmx-users] g_velacc problem   Florian Dommert
• [gmx-users] how to use gaff in gromacs   fancy2012
  • [gmx-users] how to use gaff in gromacs   Justin A. Lemkul
• [gmx-users] g_wham: "Pull geometry direction_periodic not supported"   Jochen Hub
• [gmx-users] Is there a publication of the implemented reaction-field method?   Sascha Rehm
  • [gmx-users] Is there a publication of the implemented reaction-field method?   Mark Abraham
• [gmx-users] Re: g_velacc problem (Florian Dommert)   Eudes Fileti
  • [gmx-users] Re: g_velacc problem (Florian Dommert)   Florian Dommert
• [gmx-users] Questions about REMD calculations   ABEL Stephane 175950
  • [gmx-users] Questions about REMD calculations   XAvier Periole
    • [gmx-users] Questions about REMD calculations   ms
      • [gmx-users] Questions about REMD calculations   XAvier Periole
  • [gmx-users] Questions about REMD calculations   Mark Abraham
• [gmx-users] partial pressure   Vitaly Chaban
• [gmx-users] Questions about REMD calculations   chris.neale at utoronto.ca
• [gmx-users] Extracting potential energy of protein units   Jyoti Mahalik
  • [gmx-users] Extracting potential energy of protein units   David van der Spoel
• [gmx-users] RE : Questions about REMD calculations   ABEL Stephane 175950
• [gmx-users] Re: Extracting potential energy of protein units   Jyoti Mahalik
  • [gmx-users] Re: Extracting potential energy of protein units   Justin A. Lemkul
• [gmx-users] Re: Re: Re: g_velacc problem (Florian Dommert)   Eudes Fileti
  • [gmx-users] Re: Re: Re: g_velacc problem (Florian Dommert)   Florian Dommert
• [gmx-users] g_hbond on concatenated trajectory   Carla Jamous
  • [gmx-users] g_hbond on concatenated trajectory   Erik Marklund
    • [gmx-users] g_hbond on concatenated trajectory   Carla Jamous
      • [gmx-users] g_hbond on concatenated trajectory   Erik Marklund
  • [gmx-users] g_hbond on concatenated trajectory   Erik Marklund
    • [gmx-users] g_hbond on concatenated trajectory   Carla Jamous
      • [gmx-users] g_hbond on concatenated trajectory   Erik Marklund
• [gmx-users] Fatal error in g_enemat using GMX4.5.1   zhongjin
• [gmx-users] Questions about REMD calculations   chris.neale at utoronto.ca
• [gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1   chris.neale at utoronto.ca
  • [gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1   chris.neale at utoronto.ca
    • [gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1   Erik Marklund
• [gmx-users] genbox solvent addition inhomogeneous?   Pim Frederix
• [gmx-users] Memory allocation - xpm2ps   Maurício Menegatti Rigo
  • [gmx-users] Memory allocation - xpm2ps   Justin A. Lemkul
    • [gmx-users] Memory allocation - xpm2ps   Maurício Menegatti Rigo
      • [gmx-users] Memory allocation - xpm2ps   Justin A. Lemkul
      • [gmx-users] Memory allocation - xpm2ps   Maurício Menegatti Rigo
      • [gmx-users] Memory allocation - xpm2ps   Justin A. Lemkul
• [gmx-users] mdrun-gpu error   Renato Freitas
  • [gmx-users] mdrun-gpu error   Osmair Oliveira
  • [gmx-users] mdrun-gpu error   Roland Schulz
    • [gmx-users] mdrun-gpu error   Renato Freitas
• [gmx-users] eigenvectors in readable format   Ramachandran G
  • [gmx-users] Re: eigenvectors in readable format   Ramachandran G
    • [gmx-users] Re: eigenvectors in readable format   Tsjerk Wassenaar
      • [gmx-users] Re: eigenvectors in readable format   Ramachandran G
      • [gmx-users] Re: eigenvectors in readable format   Ramachandran G
• [gmx-users] How does g_msd calculates MSD?   Julian
  • [gmx-users] How does g_msd calculates MSD?   Javier Cerezo
• [gmx-users] simulation of a protein including calcium ion   leila karami
• [gmx-users] PRODRG server   mohsen ramezanpour
  • [gmx-users] Re: PRODRG server   mohsen ramezanpour
    • [gmx-users] Re: PRODRG server   Justin A. Lemkul
      • [gmx-users] Re: PRODRG server   mohsen ramezanpour
      • [gmx-users] Re: PRODRG server   Justin A. Lemkul
      • [gmx-users] Re: PRODRG server   Lucio Ricardo Montero Valenzuela
• [gmx-users] simulation of a protein including calcium ion   mohsen ramezanpour
• [gmx-users] simulation of a protein including calcium ion   leila karami
  • [gmx-users] simulation of a protein including calcium ion   mohsen ramezanpour
  • [gmx-users] simulation of a protein including calcium ion   Justin A. Lemkul
• [gmx-users] simulation of a protein including calcium ion   leila karami
  • [gmx-users] simulation of a protein including calcium ion   mohsen ramezanpour
• [gmx-users] pdb2gmx stop at "AtomType 1"   英雄不再寂寞
  • [gmx-users] pdb2gmx stop at "AtomType 1"   Justin A. Lemkul
• [gmx-users] User training for Gromacs on parallel systems: a survey   Rossen Apostolov
• [gmx-users] simulation of a protein including calcium ion   Tsjerk Wassenaar
• [gmx-users] position restraints and out of bounds atom index   Alexandre Suman de Araujo
  • [gmx-users] position restraints and out of bounds atom index   Alexandre Suman de Araujo
• [gmx-users] g_dipole ? => dipole moment ?   Chih-Ying Lin
  • [gmx-users] g_dipole ? => dipole moment ?   David van der Spoel
    • [gmx-users] g_dipole ? => dipole moment ?   Florian Dommert
• [gmx-users] pdb2gmx stop at "AtomType 1"(Justin)   英雄不再寂寞
  • [gmx-users] pdb2gmx stop at "AtomType 1"(Justin)   Justin A. Lemkul
• [gmx-users] A very strange problem about version of pdb2gmx   英雄不再寂寞
  • [gmx-users] A very strange problem about version of pdb2gmx   Justin A. Lemkul
• [gmx-users] analysis   mohsen ramezanpour
  • [gmx-users] analysis   Justin A. Lemkul
    • [gmx-users] analysis   mohsen ramezanpour
• [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   ms
  • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   Mark Abraham
    • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   ms
      • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   Mark Abraham
      • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   ms
      • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   ms
      • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   ms
    • [gmx-users] The trouble with dihedral restraints: frozen peptide backbones   ms
• [gmx-users] Problems when simulating a protein in its crystal matrix.   Itamar Kass
  • [gmx-users] Problems when simulating a protein in its crystal matrix.   Mark Abraham
• [gmx-users] g_dipole ? => dipole moment ?   Chih-Ying Lin
  • [gmx-users] g_dipole ? => dipole moment ?   David van der Spoel
• [gmx-users] Re: [gmx-developers] More than one settle type   Justin A. Lemkul
• [gmx-users] Simulation parameter problem about protein unfolding   Chen
• [gmx-users] Simulation parameter problem about protein unfolding   chris.neale at utoronto.ca
  • [gmx-users] Simulation parameter problem about protein unfolding   Itamar Kass
  • [gmx-users] Simulation parameter problem about protein unfolding   Chen
  • [gmx-users] Simulation parameter problem about protein unfolding   David van der Spoel
    • [gmx-users] Simulation parameter problem about protein unfolding   Chen
      • [gmx-users] Simulation parameter problem about protein unfolding   ms
• [gmx-users] Re: gmx-users Digest, Vol 78, Issue 123   Gerrit Groenhof
• [gmx-users] residence time of water molecule and life time of hydrogen   atila petrosian
  • [gmx-users] residence time of water molecule and life time of hydrogen   Justin A. Lemkul
• [gmx-users] simulation of a protein including calcium ion   leila karami
  • [gmx-users] simulation of a protein including calcium ion   Justin A. Lemkul
• [gmx-users] residence time of water molecule and life time of hydrogen   atila petrosian
  • [gmx-users] residence time of water molecule and life time of hydrogen   Justin A. Lemkul
  • [gmx-users] residence time of water molecule and life time of hydrogen   Mark Abraham
• [gmx-users] simulation of a protein including calcium ion   leila karami
  • [gmx-users] simulation of a protein including calcium ion   Justin A. Lemkul
• [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   vinothkumar mohanakrishnan
  • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Mark Abraham
    • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   ms
  • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Justin A. Lemkul
    • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Justin A. Lemkul
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Justin A. Lemkul
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Justin A. Lemkul
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   vinothkumar mohanakrishnan
      • [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Justin A. Lemkul
• [gmx-users] Re: Amber to gromacs topology conversion for non-amino acid   Justin A. Lemkul
• [gmx-users] about sa_surface_tension   Christian Mücksch
  • [gmx-users] about sa_surface_tension   Per Larsson
• [gmx-users] Simulation parameter problem about protein unfolding   chris.neale at utoronto.ca
• [gmx-users] Simulation parameter problem about protein unfolding   chris.neale at utoronto.ca
  • [gmx-users] Simulation parameter problem about protein unfolding   Chen
• [gmx-users] Backing up trajectories   Esztermann, Ansgar
• [gmx-users] Intrinsically disordered proteins   #ZHAO LINA#
  • [gmx-users] Intrinsically disordered proteins   ms
  • [gmx-users] Intrinsically disordered proteins   Justin A. Lemkul
    • [gmx-users] Intrinsically disordered proteins   #ZHAO LINA#
• [gmx-users] gromacs installation problem   MoJie Duan
• [gmx-users] Energy Minimization   Sai Pooja
  • [gmx-users] Energy Minimization   Dallas Warren
• [gmx-users] editconf   Paymon Pirzadeh
  • [gmx-users] editconf   Mark Abraham
    • [gmx-users] editconf   Payman Pirzadeh
      • [gmx-users] editconf   Justin A. Lemkul
      • [gmx-users] editconf   Mark Abraham
      • [gmx-users] editconf   Payman Pirzadeh
• [gmx-users] g_dipole ? => dipole moment ?   Chih-Ying Lin
  • [gmx-users] g_dipole ? => dipole moment ?   David van der Spoel
• [gmx-users] g_dipole ? => Calculate bond dipole moment for a molecule of multiple atoms by hand?   Chih-Ying Lin
  • [gmx-users] g_dipole ? => Calculate bond dipole moment for a molecule of multiple atoms by hand?   Timo M.D. Graen
• RE： [gmx-users] A very strange problem about version of pdb2gmx   英雄不再寂寞
• [gmx-users] position_restraints   #ZHAO LINA#
  • [gmx-users] position_restraints   Justin A. Lemkul
• [gmx-users] RE: Energy Minimization   Ehud Schreiber
• [gmx-users] Gromacs libraries: same for both single and double precision builds?   Mark Dixon
• [gmx-users] Gibbs free energy of binding   shahab shariati
  • [gmx-users] Gibbs free energy of binding   Justin A. Lemkul
    • [gmx-users] Gibbs free energy of binding   mohsen ramezanpour
      • [gmx-users] Gibbs free energy of binding   Justin A. Lemkul
      • [gmx-users] Gibbs free energy of binding   mohsen ramezanpour
      • [gmx-users] Gibbs free energy of binding   Justin A. Lemkul
      • [gmx-users] Gibbs free energy of binding   mohsen ramezanpour
      • [gmx-users] Gibbs free energy of binding   Sander Pronk
• [gmx-users] Re: for gromacs   Justin A. Lemkul
• [gmx-users] Gibbs free energy of binding   chris.neale at utoronto.ca
• [gmx-users] amb2gmx.pl script ignores negative values of PK?   Andrei Neamtu
• [gmx-users] COM Pulling - Single Chain   C Johnson
• [gmx-users] COM Pulling - Single Chain   chris.neale at utoronto.ca
  • [gmx-users] COM Pulling - Single Chain   Warren Gallin
• [gmx-users] Umbrella sampling with temperature and pressure coupling method problem   DeChang Li
• [gmx-users] Umbrella sampling with temperature and pressure coupling method problem   chris.neale at utoronto.ca
  • [gmx-users] Umbrella sampling with temperature and pressure coupling method problem   Justin A. Lemkul
• [gmx-users] COM Pulling - Single Chain   Chris Neale
• [gmx-users] Point Dipoles   Donovan B.T.
  • [gmx-users] Point Dipoles   David van der Spoel
• [gmx-users] Re: Umbrella sampling with temperature and pressure coupling method problem (Justin A. Lemkul)   DeChang Li
  • [gmx-users] Re: Umbrella sampling with temperature and pressure coupling method problem (Justin A. Lemkul)   Justin A. Lemkul
• [gmx-users] top2psf.pl is generating some bonds to atoms with index 0.   Kwee Hong
  • [gmx-users] top2psf.pl is generating some bonds to atoms with index 0.   Justin A. Lemkul
• [gmx-users] top2psf.pl is generating some bonds to atoms with index 0.   Justin A. Lemkul
  • [gmx-users] top2psf.pl is generating some bonds to atoms with index 0.   Kwee Hong
    • [gmx-users] top2psf.pl is generating some bonds to atoms with index 0.   Justin A. Lemkul
• [gmx-users] Tables with forcefield   ms
• [gmx-users] Template file in gromacs4.5.1   Sikandar Mashayak
  • [gmx-users] Re: Template file in gromacs4.5.1   Sikandar Mashayak
    • [gmx-users] Re: Template file in gromacs4.5.1   Teemu Murtola
• [gmx-users] Amber-GS-S force field in Gromacs 4.5.1   Lutz Maibaum
• [gmx-users] Re: Re: Umbrella sampling with temperature and pressure coupling method problem (Justin A. Lemkul) (Justin A. Lemkul)   DeChang Li
• [gmx-users] Error on install Gromacs 4   Son Tung Ngo
  • [gmx-users] Error on install Gromacs 4   Carsten Kutzner
• [gmx-users] g_dipole ? => ionic bond => how to determine the direction of ionic bond dipole moment ?   Chih-Ying Lin
• [gmx-users] g_dipole ? => what is the bond length of the ionic bond in the dipole moment calculation?   Chih-Ying Lin
  • [gmx-users] g_dipole ? => what is the bond length of the ionic bond in the dipole moment calculation?   David van der Spoel
• [gmx-users] -pbc nojump   leila karami
  • [gmx-users] -pbc nojump   Mark Abraham
• [gmx-users] -pbc nojump   leila karami
  • [gmx-users] -pbc nojump   Mark Abraham
• [gmx-users] -pbc nojump   leila karami
  • [gmx-users] -pbc nojump   Mark Abraham
• Fwd: [gmx-users] Hardware-specific crash with 4.5.1   Justin A. Lemkul
• [gmx-users] -pbc nojump   shahab shariati
  • [gmx-users] -pbc nojump   Mark Abraham
• [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2   Karel Berka
  • [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2   Justin A. Lemkul
  • [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2   Karel Berka
    • [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2   Justin A. Lemkul
      • [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2   Teemu Murtola
• [gmx-users] Gromacs build error   Miah Wadud Dr (ITCS)
  • [gmx-users] Gromacs build error   Esztermann, Ansgar
    • [gmx-users] Gromacs build error   Miah Wadud Dr (ITCS)
      • [gmx-users] Gromacs build error   Esztermann, Ansgar
      • [gmx-users] Gromacs build error   Miah Wadud Dr (ITCS)
      • [gmx-users] Gromacs build error   Ake Sandgren
• [gmx-users] FEP Calculation problem on GMX 4.5.1   Marcelo Brandão
  • [gmx-users] FEP Calculation problem on GMX 4.5.1   TJ Mustard
    • [gmx-users] FEP Calculation problem on GMX 4.5.1   Justin A. Lemkul
  • [gmx-users] FEP Calculation problem on GMX 4.5.1   TJ Mustard
• [gmx-users] question about periodic boundary conditions   rainy908 at yahoo.com
  • [gmx-users] question about periodic boundary conditions   Justin A. Lemkul
    • [gmx-users] question about periodic boundary conditions   rainy908 at yahoo.com
      • [gmx-users] question about periodic boundary conditions   Justin A. Lemkul
      • [gmx-users] question about periodic boundary conditions   rainy908 at yahoo.com
      • [gmx-users] question about periodic boundary conditions   Justin A. Lemkul
  • [gmx-users] question about periodic boundary conditions   Abhijeet Joshi
    • [gmx-users] question about periodic boundary conditions   Mark Abraham
• [gmx-users] g_dipole ? => salt molecule in water => what is the the displacement vector pointing from the negative charge to the positive charge?   Chih-Ying Lin
  • [gmx-users] g_dipole ? => salt molecule in water => what is the the displacement vector pointing from the negative charge to the positive charge?   Timo M.D. Graen
• [gmx-users] g_dipole ? => salt molecule in water => should I include counter ions in my calculation?   Chih-Ying Lin
• [gmx-users] Re: Re: swiss param query   Michel Cuendet
• [gmx-users] Surface pressure for lipid bilayer.   Abhijeet Joshi
• [gmx-users] g_dipole ? => The salt molecule => The discrepancy of dipole moment between my calculation and GROMACS   Chih-Ying Lin
  • [gmx-users] g_dipole ? => The salt molecule => The discrepancy of dipole moment between my calculation and GROMACS   Tsjerk Wassenaar
• [gmx-users] RE: Gibbs free energy of binding   Ehud Schreiber
  • [gmx-users] RE: Gibbs free energy of binding   David van der Spoel
    • [gmx-users] RE: Gibbs free energy of binding   Sander Pronk
    • [gmx-users] RE: Gibbs free energy of binding   mohsen ramezanpour
      • [gmx-users] RE: Gibbs free energy of binding   mohsen ramezanpour
  • [gmx-users] RE: Gibbs free energy of binding   Ran Friedman
• [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Carsten Kutzner
  • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Berk Hess
  • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Sander Pronk
    • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Carsten Kutzner
      • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Sander Pronk
      • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Carsten Kutzner
      • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Sander Pronk
      • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Esztermann, Ansgar
      • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Sander Pronk
  • [gmx-users] Gromacs 4.5.1 on 48 core magny-cours AMDs   Ondrej Marsalek
• [gmx-users] published paper related to protein simulation using gromacs   ahmet yıldırım
  • [gmx-users] published paper related to protein simulation using gromacs   Deniz KARASU
• [gmx-users] Re: published paper related to protein simulation, using gromacs   Thomas Schlesier
  • [gmx-users] Re: published paper related to protein simulation, using gromacs   #ZHAO LINA#
• [gmx-users] Reg: Running Energy minimisation for dichloroethane (DCE)   Justin A. Lemkul
• [gmx-users] (no subject)   Nilesh Dhumal
  • [gmx-users] (no subject)   Mark Abraham
    • [gmx-users] (no subject)   Nilesh Dhumal
      • [gmx-users] (no subject)   Justin A. Lemkul
      • [gmx-users] (no subject)   Mark Abraham
      • [gmx-users] (no subject)   Nilesh Dhumal
• [gmx-users] CHARMM36 lipid bilayers   Sven Jakobtorweihen
  • [gmx-users] CHARMM36 lipid bilayers   Berk Hess
    • [gmx-users] CHARMM36 lipid bilayers   Sven Jakobtorweihen
  • [gmx-users] CHARMM36 lipid bilayers   Thomas Piggot
    • [gmx-users] CHARMM36 lipid bilayers   Berk Hess
      • [gmx-users] CHARMM36 lipid bilayers   Sven Jakobtorweihen
      • [gmx-users] CHARMM36 lipid bilayers   Thomas Piggot
• [gmx-users] gromacs+MOPAC QMMM error   Andrea Coletta
• [gmx-users] (no subject)   Nilesh Dhumal
• [gmx-users] g_dipole ? => The salt molecule => The discrepancy of dipole moment between my calculation and GROMACS   Chih-Ying Lin
• [gmx-users] Problems with NVT simulation with CHARMM27   sa
• [gmx-users] g_dipole ? => dipole moment => trans-structure is more hydrophobic than the cis-structure ?   Chih-Ying Lin
• [gmx-users] GPU slower than I7   Renato Freitas
  • [gmx-users] GPU slower than I7   Roland Schulz
    • [gmx-users] GPU slower than I7   Renato Freitas
      • [gmx-users] GPU slower than I7   Roland Schulz
      • [gmx-users] GPU slower than I7   Renato Freitas
  • [gmx-users] GPU slower than I7   Szilárd Páll
    • [gmx-users] GPU slower than I7   Renato Freitas
      • [gmx-users] GPU slower than I7   Roland Schulz
      • [gmx-users] GPU slower than I7   Renato Freitas
• [gmx-users] g_dipole ? =>salt-molecule => the relative position of counter ions to the rest of salt-molecule matters ???   Chih-Ying Lin
• [gmx-users] rlist and rcoulomb   Swarnendu Tripathi
  • [gmx-users] rlist and rcoulomb   Justin A. Lemkul
    • [gmx-users] rlist and rcoulomb   Swarnendu Tripathi
      • [gmx-users] rlist and rcoulomb   Mark Abraham
• [gmx-users] problem with energy groups and mdrun -rerun option   jagannath mondal
  • [gmx-users] problem with energy groups and mdrun -rerun option   Justin A. Lemkul
    • [gmx-users] problem with energy groups and mdrun -rerun option   jagannath mondal
      • [gmx-users] problem with energy groups and mdrun -rerun option   Justin A. Lemkul
  • [gmx-users] problem with energy groups and mdrun -rerun option   Mark Abraham
• [gmx-users] molecular surface area(MSA)?   jagannath mondal
  • [gmx-users] molecular surface area(MSA)?   Dallas Warren
• [gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?   Chih-Ying Lin
  • [gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?   David van der Spoel
• [gmx-users] hbond correlation function   Navjeet Ahalawat
  • [gmx-users] hbond correlation function   Erik Marklund
• [gmx-users] genconf to insert small molecules triclinic unit cell   Jennifer Williams
  • [gmx-users] genconf to insert small molecules triclinic unit cell   Justin A. Lemkul
• [gmx-users] CHARMM36 lipid bilayers   Pär Bjelkmar
  • [gmx-users] CHARMM36 lipid bilayers   Thomas Piggot
  • [gmx-users] CHARMM36 lipid bilayers   Sven Jakobtorweihen
• [gmx-users] genconf to insert small molecules triclinic unit cell   Justin A. Lemkul
  • [gmx-users] genconf to insert small molecules triclinic unit cell   Jennifer Williams
    • [gmx-users] genconf to insert small molecules triclinic unit cell   Justin A. Lemkul
• [gmx-users] Force-field files location and order of reading in Gromacs 4.5.2   Krapnik
• [gmx-users] Subject: basic questions about _FF_FORCEFIELD statement.....   Alberto Sergio Garay
  • [gmx-users] Subject: basic questions about _FF_FORCEFIELD statement.....   Justin A. Lemkul
• [gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?   Chih-Ying Lin
  • [gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?   Carsten Kutzner
    • [gmx-users] g_dipole ? =>salt-molecule => Does Gromacs consider counter ions?   Florian Dommert
• [gmx-users] LJ cut-off distance   C. Batistakis
  • [gmx-users] LJ cut-off distance   Justin A. Lemkul
    • [gmx-users] LJ cut-off distance   C. Batistakis
      • [gmx-users] LJ cut-off distance   Mark Abraham
      • [gmx-users] LJ cut-off distance   C. Batistakis
      • [gmx-users] LJ cut-off distance   Bogdan Costescu
• [gmx-users] Error of particles communicated to PME node solved in Version4.5.1 ?   Xu Danial
  • [gmx-users] Error of particles communicated to PME node solved in Version4.5.1 ?   Justin A. Lemkul
    • [gmx-users] Error of particles communicated to PME node solved in Version4.5.1 ?   Roland Schulz
• [gmx-users] interfacial water molecules   leila karami
  • [gmx-users] interfacial water molecules   Roland Schulz
• [gmx-users] interfacial water molecules   chris.neale at utoronto.ca
• [gmx-users] the first 10 missing interactions, except for exclusions...   英雄不再寂寞
  • [gmx-users] the first 10 missing interactions, except for exclusions...   Justin A. Lemkul
  • [gmx-users] the first 10 missing interactions, except for exclusions...   GMX Xiao
• [gmx-users] RE: Gibbs free energy of binding   Ehud Schreiber
  • [gmx-users] RE: Gibbs free energy of binding   Justin A. Lemkul
• [gmx-users] regrding sampling in transtion path sampling   sreelakshmi ramesh
• [gmx-users] multiplicity for qmmm simulations   jorge_quintero at ciencias.uis.edu.co
• [gmx-users] AFM/COM Pulling differences?   C Johnson
  • [gmx-users] AFM/COM Pulling differences?   Justin A. Lemkul
• [gmx-users] (no subject)   C Johnson
• [gmx-users] AFM/COM Pulling differences?   C Johnson
  • [gmx-users] AFM/COM Pulling differences?   Justin A. Lemkul
• [gmx-users] AFM/COM Pulling differences?   chris.neale at utoronto.ca
• [gmx-users] RE: Gibbs free energy of binding   chris.neale at utoronto.ca
  • [gmx-users] RE: Gibbs free energy of binding   mohsen ramezanpour
• [gmx-users] regrding sampling in transtion path sampling   chris.neale at utoronto.ca
• [gmx-users] RE: Gibbs free energy of binding   chris.neale at utoronto.ca
  • [gmx-users] RE: Gibbs free energy of binding   mohsen ramezanpour
• [gmx-users] defining a 3 body user defined potential   Amit Choubey
  • [gmx-users] defining a 3 body user defined potential   Ivan Gladich
    • [gmx-users] defining a 3 body user defined potential   Amit Choubey
• [gmx-users] COM pulling - speptide   C Johnson
  • [gmx-users] COM pulling - speptide   Justin A. Lemkul
• [gmx-users] COM pulling - speptide   chris.neale at utoronto.ca
• 回复： [gmx-users] the first 10 missing interactions,except for exclusions...   英雄不再寂寞
  • Re: 回复： [gmx-users] the first 10 missing interactions,except for exclusions...   Jindao
  • 回复： [gmx-users] the first 10 missing interactions,except for exclusions...   Justin A. Lemkul
• [gmx-users] COM pulling - speptide   C Johnson
  • [gmx-users] COM pulling - speptide   Justin A. Lemkul
• [gmx-users] Reg; MD of DCE part II   vinothkumar mohanakrishnan
  • [gmx-users] Reg; MD of DCE part II   Mark Abraham
    • [gmx-users] Reg; MD of DCE part II   vinothkumar mohanakrishnan
      • [gmx-users] Reg; MD of DCE part II   Mark Abraham
• [gmx-users] g_rmsf -res => average over time for each residue?   Chih-Ying Lin
• [gmx-users] g_rmsf -res => average over time for each residue?   Tsjerk Wassenaar
• [gmx-users] Reg:Using Trjconv to combine two gro r pdb files   vinothkumar mohanakrishnan
  • [gmx-users] Reg:Using Trjconv to combine two gro r pdb files   Mark Abraham
• [gmx-users] solvation box type for nanotubes   raj
• [gmx-users] Free energy calculations - desolvation energy of Na+   eva.pluharova at marge.uochb.cas.cz
  • [gmx-users] Free energy calculations - desolvation energy of Na+   Justin A. Lemkul
• [gmx-users] problem with g_density   Ozge Engin
  • [gmx-users] problem with g_density   Justin A. Lemkul
    • [gmx-users] problem with g_density   Tsjerk Wassenaar
• [gmx-users] Re: COM pulling - speptide   Thomas Schlesier
• [gmx-users] trjconv t0/timestep parameter confusion   Martin Hoefling
  • [gmx-users] trjconv t0/timestep parameter confusion   Mark Abraham
• [gmx-users] Re: gmx-users Digest, Vol 78, Issue 186   eva.pluharova at marge.uochb.cas.cz
  • [gmx-users] Free energy calculations - desolvation energy of Na+   Justin A. Lemkul
• [gmx-users] trjconv t0/timestep parameter confusion   Martin Hoefling
• [gmx-users] problem with g_density   chris.neale at utoronto.ca
• [gmx-users] CT3 terminal   Sai Pooja
  • [gmx-users] CT3 terminal   Mark Abraham
• [gmx-users] Gromos 45A4   Hong, Liang
  • [gmx-users] Gromos 45A4   Thomas Piggot
• [gmx-users] g_rmsf -res => does Gromacs do average over time for each residue ?   Chih-Ying Lin
  • [gmx-users] g_rmsf -res => does Gromacs do average over time for each residue ?   Justin A. Lemkul
    • [gmx-users] Total Energy of the system is positive?   teklebrh at ualberta.ca
      • [gmx-users] Total Energy of the system is positive?   Mark Abraham
      • [gmx-users] Total Energy of the system is positive? Thank you Mark!   teklebrh at ualberta.ca
• [gmx-users] (no subject)   Nilesh Dhumal
  • [gmx-users] (no subject)   Mark Abraham
    • [gmx-users] (no subject)   Nilesh Dhumal
      • [gmx-users] (no subject)   Mark Abraham
      • [gmx-users] (no subject)   Nilesh Dhumal
      • [gmx-users] (no subject)   Mark Abraham
• [gmx-users] g_rmsf -res => what does this function work?   Chih-Ying Lin
  • [gmx-users] g_rmsf -res => what does this function work?   Justin A. Lemkul
• [gmx-users] g_rmsf -res yes ? => should I type "yes" to activate the "average-function" ?   Chih-Ying Lin
  • [gmx-users] g_rmsf -res yes ? => should I type "yes" to activate the "average-function" ?   Justin A. Lemkul
• [gmx-users] Reg; MD of DCE part II   Dallas Warren
  • [gmx-users] Reg; MD of DCE part II   vinothkumar mohanakrishnan
    • [gmx-users] Reg; MD of DCE part II   Justin A. Lemkul
      • [gmx-users] Reg; MD of DCE part II   vinothkumar mohanakrishnan
      • [gmx-users] Reg; MD of DCE part II   Justin A. Lemkul
• [gmx-users] g_rmsf => average over # of time frames ???   Chih-Ying Lin
  • [gmx-users] g_rmsf => average over # of time frames ???   Mark Abraham
    • [gmx-users] g_rmsf => average over # of time frames ???   Tsjerk Wassenaar
• [gmx-users] Re: CT3 terminal   Pär Bjelkmar
  • [gmx-users] Re: CT3 terminal   Sai Pooja
• [gmx-users] Reg:Pressure coupling not enough values (I need 2)   vinothkumar mohanakrishnan
  • [gmx-users] Reg:Pressure coupling not enough values (I need 2)   Mark Abraham
• [gmx-users] Help for MD of short peptides at 276K   Subhrangshu Supakar
  • [gmx-users] Help for MD of short peptides at 276K   Justin A. Lemkul
• [gmx-users] mirror reflection   #ZHAO LINA#
  • [gmx-users] mirror reflection   Erik Marklund
    • [gmx-users] mirror reflection   Tsjerk Wassenaar
      • [gmx-users] mirror reflection   #ZHAO LINA#
      • [gmx-users] mirror reflection   #ZHAO LINA#
• [gmx-users] Center of Mass removal in a specified direction   Bert
  • [gmx-users] Center of Mass removal in a specified direction   Sander Pronk
• [gmx-users] Re: Free energy calculations - desolvation energy of Na+   eva.pluharova at marge.uochb.cas.cz
• [gmx-users] gromacs 4.5.1 trjcat error   Sikandar Mashayak
• [gmx-users] coordinate file (PDB file) of cellobiose   Hong, Liang
• [gmx-users] absolute reference for pulling and center of mass removal   Bert
• [gmx-users] Forcefield parameters   Sai Pooja
  • [gmx-users] Forcefield parameters   Justin A. Lemkul
    • [gmx-users] Forcefield parameters   Sai Pooja
      • [gmx-users] Forcefield parameters   Justin A. Lemkul
      • [gmx-users] Forcefield parameters   Sai Pooja
      • [gmx-users] Forcefield parameters   Justin A. Lemkul
      • [gmx-users] Forcefield parameters   Mark Abraham
      • [gmx-users] Forcefield parameters   Sai Pooja
      • [gmx-users] Forcefield parameters   Mark Abraham
      • [gmx-users] Forcefield parameters   Sai Pooja
      • [gmx-users] Forcefield parameters   Justin A. Lemkul
      • [gmx-users] Forcefield parameters   Sai Pooja
      • [gmx-users] Forcefield parameters   Mark Abraham
• [gmx-users] force field changes in version 4.5.1   Vlad Isaev
• [gmx-users] Reg; MD of DCE part II   Dallas Warren
• [gmx-users] Multiple position restraints on the same system   NG HUI WEN
  • [gmx-users] Multiple position restraints on the same system   Justin A. Lemkul
• [gmx-users] united atom force field for long chain alkane ?   Sanku M
• [gmx-users] Fwd: -pbc nojump   David van der Spoel
  • [gmx-users] Fwd: -pbc nojump   David van der Spoel
  • [gmx-users] Fwd: -pbc nojump   Carsten Kutzner
• [gmx-users] Fwd: -pbc nojump   leila karami
  • [gmx-users] Fwd: -pbc nojump   Carsten Kutzner
  • [gmx-users] Fwd: -pbc nojump   Tsjerk Wassenaar
• [gmx-users] Fwd: -pbc nojump   leila karami
• [gmx-users] Fwd: -pbc nojump   leila karami
  • [gmx-users] Fwd: -pbc nojump   Tsjerk Wassenaar
• [gmx-users] Percentage of H-bonds   Justin A. Lemkul
• [gmx-users] Fwd: -pbc nojump   leila karami
  • [gmx-users] Fwd: -pbc nojump   Tsjerk Wassenaar
• [gmx-users] Electrostatic interactions between residues   Carla Jamous
  • [gmx-users] Electrostatic interactions between residues   Justin A. Lemkul
• [gmx-users] absolute reference for pulling and center of mass removal   chris.neale at utoronto.ca
• [gmx-users] Error in trjconv   Sai Pooja
  • [gmx-users] Error in trjconv   Justin A. Lemkul
• [gmx-users] About Zn paramter   babu gokul
  • [gmx-users] About Zn paramter   Justin A. Lemkul
    • R: [gmx-users] About Zn paramter   Spitaleri Andrea
• [gmx-users] Charmm36 in Gromacs: missing dihedrals   Li Jianguo
  • [gmx-users] Charmm36 in Gromacs: missing dihedrals   Thomas Piggot
• [gmx-users] United atom forcefield for long alkane ?   Sanku M
  • [gmx-users] viscosity calculations   Payman Pirzadeh
• [gmx-users] Dihedral energy map along two eigenvectors to actual conformations   Ali Naqvi
  • [gmx-users] Dihedral energy map along two eigenvectors to actual conformations   Justin A. Lemkul
• [gmx-users] United atom forcefield for long alkane ?   Dallas Warren
• [gmx-users] g_rama: Dihedral not found in topology   Lutz Maibaum
• [gmx-users] Dihedral energy map along two eigenvectors to actual conformations   Ali Naqvi
• [gmx-users] Re: Gromacs problem   Justin A. Lemkul
• [gmx-users] problem of paralleled running   fancy2012
  • [gmx-users] problem of paralleled running   TJ Mustard
    • [gmx-users] problem of paralleled running   TJ Mustard
  • [gmx-users] problem of paralleled running   Justin A. Lemkul
• [gmx-users] problem of paralleled running   Dallas Warren
• [gmx-users] Problems for checking the equilibrium of Ionic liquid system   hui sun
  • [gmx-users] Problems for checking the equilibrium of Ionic liquid system   Florian Dommert
• [gmx-users] Fwd: RMSF => still confused ?   Tsjerk Wassenaar
• [gmx-users] energy group exlusions for frozen structures-use of maxwarn -1?   Jennifer Williams
• [gmx-users] Dihedral energy map along two eigenvectors to actual conformations   Ali Naqvi
• [gmx-users] who has the force field file of gromos45a4   Hong, Liang
  • [gmx-users] who has the force field file of gromos45a4   Thomas Piggot
• [gmx-users] Modifying gromacs   Sai Pooja
  • [gmx-users] Modifying gromacs   Mark Abraham
    • [gmx-users] Modifying gromacs   Sai Pooja
• [gmx-users] Reg: NPT Equilibration of water   vinothkumar mohanakrishnan
  • [gmx-users] Reg: NPT Equilibration of water   Mark Abraham
    • [gmx-users] Reg: NPT Equilibration of water   vinothkumar mohanakrishnan
      • [gmx-users] Reg: NPT Equilibration of water   David van der Spoel
      • [gmx-users] Reg: NPT Equilibration of water   vinothkumar mohanakrishnan
      • [gmx-users] Reg: NPT Equilibration of water   Mark Abraham
      • [gmx-users] Reg: NPT Equilibration of water   vinothkumar mohanakrishnan
      • [gmx-users] Reg: NPT Equilibration of water   Justin A. Lemkul
      • [gmx-users] Reg: NPT Equilibration of water   vinothkumar mohanakrishnan
      • [gmx-users] Reg: NPT Equilibration of water   Justin A. Lemkul
      • [gmx-users] Reg: NPT Equilibration of water   vinothkumar mohanakrishnan
      • [gmx-users] Reg: NPT Equilibration of water   Justin A. Lemkul
      • [gmx-users] Reg: NPT Equilibration of water   Mark Abraham
      • [gmx-users] Reg: NPT Equilibration of water   Tsjerk Wassenaar
      • [gmx-users] Reg: NPT Equilibration of water   Mark Abraham
• [gmx-users] regarding installation   Anamika Awasthi
  • [gmx-users] regarding installation   Mark Abraham
  • [gmx-users] regarding installation   Shi, Chuanyin
    • [gmx-users] regarding installation   Justin A. Lemkul
• 回复： [gmx-users] the first 10 missing interactions,except for exclusions...   英雄不再寂寞
• [gmx-users] Converting protonated protein with pdb2gmx   Deniz KARASU
  • [gmx-users] Converting protonated protein with pdb2gmx   Justin A. Lemkul
    • [gmx-users] Converting protonated protein with pdb2gmx   Deniz KARASU
• [gmx-users] Isovalue for g_spatial representation   Eudes Fileti
  • [gmx-users]site-site radial distribution function   Payman Pirzadeh
• [gmx-users] Isovalue for g_spatial representation   chris.neale at utoronto.ca
• [gmx-users] Re: Isovalue for g_spatial representation   Eudes Fileti
• [gmx-users] trjconv -pbc   atila petrosian
  • [gmx-users] trjconv -pbc   Justin A. Lemkul
• [gmx-users] yes/no   shahab shariati
  • [gmx-users] yes/no   Justin A. Lemkul
• [gmx-users] yes/no   shahab shariati
  • [gmx-users] yes/no   Justin A. Lemkul
• [gmx-users] yes/no   shahab shariati
  • [gmx-users] yes/no   Justin A. Lemkul
• [gmx-users] yes/no   shahab shariati
  • [gmx-users] yes/no   Justin A. Lemkul
• [gmx-users] LINCS vs SHAKE   Sai Pooja
  • [gmx-users] LINCS vs SHAKE   Justin A. Lemkul
    • [gmx-users] LINCS vs SHAKE   Sai Pooja
      • [gmx-users] LINCS vs SHAKE   Justin A. Lemkul
      • [gmx-users] LINCS vs SHAKE   Mark Abraham
• [gmx-users] New release: 4.5.2   Rossen Apostolov
  • [gmx-users] New release: 4.5.2   Thomas Piggot
• [gmx-users] LINCS vs SHAKE   chris.neale at utoronto.ca
  • [gmx-users] LINCS vs SHAKE   thompsjj at purdue.edu
  • [gmx-users] LINCS vs SHAKE   Mark Abraham
• [gmx-users] Isovalue for g_spatial representation   chris.neale at utoronto.ca
• [gmx-users] LINCS vs SHAKE   chris.neale at utoronto.ca
• [gmx-users] g_cluster: optimal cutoff   Valeria Losasso
• [gmx-users] g_cluster: optimal cutoff   Valeria Losasso

Last message date: Sun Oct 31 23:27:48 CET 2010
Archived on: Thu Nov 14 12:09:34 CET 2013

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