May 2011 Archives by thread

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Starting: Sun May 1 07:51:19 CEST 2011
Ending: Tue May 31 21:49:33 CEST 2011
Messages: 939

• [gmx-users] How to use Inflategro with different lipid types   Ioannis Beis
  • [gmx-users] How to use Inflategro with different lipid types   Justin A. Lemkul
    • [gmx-users] How to use Inflategro with different lipid types   Thomas Piggot
• [gmx-users] lyzosyme tutorial   Mark Abraham
• [gmx-users] Fatal error: Attempting to read a checkpoint file of version 12 with code of version 4   Mark Abraham
  • [gmx-users] Fatal error: Attempting to read a checkpoint file of version 12 with code of version 4   Faezeh Kargar
    • [gmx-users] Fatal error: Attempting to read a checkpoint file of version 12 with code of version 4   Mark Abraham
• [gmx-users] amber force field   Maria Hamilton
  • [gmx-users] amber force field   lina
  • [gmx-users] amber force field   Justin A. Lemkul
• [gmx-users] reg error in coordinate file   vidhya sankar
  • [gmx-users] reg error in coordinate file   Justin A. Lemkul
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 2   Maria Hamilton
  • [gmx-users] amber force field   Justin A. Lemkul
• [gmx-users] lipid ff decisions   chris.neale at utoronto.ca
• [gmx-users] Re: Simluations in vacuum - energy increase   Zoe Hall
  • [gmx-users] Re: Simluations in vacuum - energy increase   David van der Spoel
    • [gmx-users] Re: Simluations in vacuum - energy increase   Erik Marklund
  • [gmx-users] Re: Simluations in vacuum - energy increase   Mark Abraham
• [gmx-users] Source Code for Lennard jones truncation schemes   Apoorv Kalyankar
  • [gmx-users] Source Code for Lennard jones truncation schemes   Mark Abraham
• [gmx-users] reg lincs error and exploding problem during mdrun   vidhya sankar
  • [gmx-users] reg lincs error and exploding problem during mdrun   Justin A. Lemkul
• [gmx-users] Continuation=yes From?   mohsen ramezanpour
  • [gmx-users] Continuation=yes From?   Justin A. Lemkul
    • [gmx-users] Continuation=yes From?   mohsen ramezanpour
      • [gmx-users] Continuation=yes From?   Justin A. Lemkul
      • [gmx-users] Continuation=yes From?   mohsen ramezanpour
• [gmx-users] Fw: ionic liquids   Prema Awati
• [gmx-users] RE: How to use Inflategro with different lipid types   Ioannis Beis
  • [gmx-users] RE: How to use Inflategro with different lipid types   Oliver Stueker
• [gmx-users] Re: polarizable water models   Ivan Gladich
• [gmx-users] Adding OPLS-UA forcefield   Zoe Hall
  • [gmx-users] Adding OPLS-UA forcefield   Mark Abraham
  • [gmx-users] Adding OPLS-UA forcefield   Erik Marklund
    • [gmx-users] Adding OPLS-UA forcefield   Justin A. Lemkul
• [gmx-users] adding an identified number of water molecules   Maria Hamilton
  • [gmx-users] adding an identified number of water molecules   Justin A. Lemkul
• [gmx-users] adding to liquids in the simulation box: one is in the right side of the box and the other in the left side   Maria Hamilton
  • [gmx-users] adding to liquids in the simulation box: one is in the right side of the box and the other in the left side   Justin A. Lemkul
• [gmx-users] Re: adding to liquids in the simulation box: one is in the right side of the box and the other in the left side   Vitaly Chaban
  • [gmx-users] Re: adding to liquids in the simulation box: one is in the right side of the box and the other in the left side   Maria Hamilton
    • [gmx-users] Re: adding to liquids in the simulation box: one is in the right side of the box and the other in the left side   Vitaly Chaban
• [gmx-users] Re: [gmx-developers] installing the parallel version of Gromacs 3.3.1   Justin A. Lemkul
  • [gmx-users] Re: [gmx-developers] installing the parallel version of Gromacs 3.3.1   Alexey Shvetsov
• [gmx-users] Fw: Fw: ionic liquids   Prema Awati
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 9   Maria Hamilton
  • [gmx-users] adding to liquids in the simulation box: one is in the right side of the box and the other in the left side   Justin A. Lemkul
• [gmx-users] g_traj -ox -com slight inconsistency   Chris Neale
  • [gmx-users] g_traj -ox -com slight inconsistency   Jochen Hub
• [gmx-users] Re: mixtures. I want to build my simulation box as tutorial   Vitaly Chaban
• [gmx-users] Unsteady Density   Fabian Casteblanco
  • [gmx-users] Unsteady Density   Justin A. Lemkul
  • [gmx-users] Re: Unsteady Density   Fabian Casteblanco
    • [gmx-users] Re: Unsteady Density   Justin A. Lemkul
  • [gmx-users] Re: Unsteady Density   Fabian Casteblanco
    • [gmx-users] Re: Unsteady Density   Justin A. Lemkul
    • [gmx-users] Re: Unsteady Density   Peter C. Lai
• [gmx-users] Re: Unsteady Density   Vitaly Chaban
• [gmx-users] Re: ionic liquids   Vitaly Chaban
• [gmx-users] Re: Unsteady Density   Vitaly Chaban
• [gmx-users] tabulated potentials for non-bonded interactions   Sikandar Mashayak
• [gmx-users] g_select is pretty fantastic   chris.neale at utoronto.ca
• [gmx-users] Fw: Re: Re: ionic liquids   Prema Awati
  • [gmx-users] Fw: Re: Re: ionic liquids   Dommert Florian
• [gmx-users] question of smd   fancy2012
  • [gmx-users] question of smd   Justin A. Lemkul
• [gmx-users] running job parallel   Bharati Singh
  • [gmx-users] running job parallel   Saikat Banerjee
    • [gmx-users] running job parallel   Bharati Singh
      • [gmx-users] running job parallel   Mark Abraham
      • [gmx-users] running job parallel   Bharati Singh
      • [gmx-users] running job parallel   lina
      • [gmx-users] running job parallel   Bharati Singh
      • [gmx-users] running job parallel   Mark Abraham
      • [gmx-users] running job parallel   Bharati Singh
• [gmx-users] Invalid order for directive atomtypes   Geethu Issac
  • [gmx-users] Invalid order for directive atomtypes   Mark Abraham
• [gmx-users] Re: question of smd   Thomas Schlesier
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 19   Geethu Issac
  • [gmx-users] Invalid order for directive atomtypes   Justin A. Lemkul
  • [gmx-users] invalid order for directive   Mark Abraham
• [gmx-users] g_rmsf   Efrat Noy
  • [gmx-users] g_rmsf   Tsjerk Wassenaar
• [gmx-users] itp file for trehalose   ABEL Stephane 175950
  • [gmx-users] itp file for trehalose   nishap.patel at utoronto.ca
  • [gmx-users] itp file for trehalose   Justin A. Lemkul
• [gmx-users] REG grompp error   vidhya sankar
  • [gmx-users] REG grompp error   Justin A. Lemkul
• [gmx-users] Re: Re: ionic liquids   Vitaly Chaban
• [gmx-users] Modified Gromacs and OPENMM   Szilárd Páll
• [gmx-users] openmm 3.0, opencl support   Szilárd Páll
• [gmx-users] itp file for trehalose   ABEL Stephane 175950
• [gmx-users] excluding electrostatic interactions   Sikandar Mashayak
  • [gmx-users] excluding electrostatic interactions   Justin A. Lemkul
    • [gmx-users] excluding electrostatic interactions   Sikandar Mashayak
      • [gmx-users] excluding electrostatic interactions   Mark Abraham
• [gmx-users] Virtual site at COM of more than 4 atoms   Sikandar Mashayak
• [gmx-users] tabulated potentials   Sikandar Mashayak
• [gmx-users] Invalid order for directive atomtypes   Geethu Issac
• [gmx-users] running job parallel   Mark Abraham
  • [gmx-users] running job parallel   Bharati Singh
• [gmx-users] Re:gmx-users Digest, Vol 85, Issue 20   fancy2012
• [gmx-users] reg speed of MD   vidhya sankar
  • [gmx-users] reg speed of MD   Javier Cerezo
• [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Ozlem Ulucan
  • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Justin A. Lemkul
    • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Ozlem Ulucan
      • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Justin A. Lemkul
    • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Mark Abraham
      • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Ozlem Ulucan
      • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Per Larsson
      • [gmx-users] Is it possible to run implicit solvent simulations in parallel?   Ozlem Ulucan
• [gmx-users] free energy   Gavin Melaugh
• [gmx-users] mdrun Fatal error: Domain decomposition does not support simple neighbor searching   shivangi nangia
  • [gmx-users] mdrun Fatal error: Domain decomposition does not support simple neighbor searching   Justin A. Lemkul
• [gmx-users] free energy   chris.neale at utoronto.ca
  • [gmx-users] free energy   Gavin Melaugh
• [gmx-users] free energy   chris.neale at utoronto.ca
  • [gmx-users] free energy   Gavin Melaugh
• [gmx-users] Trouble loading User data with a Tcl script (only half the data seems to load)   J. Nathan Scott
  • [gmx-users] Re: Trouble loading User data with a Tcl script (only half the data seems to load)   J. Nathan Scott
    • [gmx-users] Re: Trouble loading User data with a Tcl script (only half the data seems to load)   J. Nathan Scott
• [gmx-users] free energy   chris.neale at utoronto.ca
  • [gmx-users] Cumulative number   Juliana Angeiras
• [gmx-users] question about g_sgangle   jeremy adler
  • [gmx-users] Re: question about g_sgangle   jeremy adler
• [gmx-users] difference of protein dynamics between NPT and NVE ensemble?   Da-Wei Li
• [gmx-users] difference of protein dynamics between NPT and NVE ensemble?   chris.neale at utoronto.ca
• [gmx-users] reflecting boundary conditions wall   liaoxyi
• [gmx-users] gen-pairs   Emine Deniz Tekin
  • [gmx-users] nrexcl=3   Gavin Melaugh
    • [gmx-users] nrexcl=3   Mark Abraham
  • [gmx-users] g_order for water   Ivan Gladich
    • [gmx-users] g_order for water   Ivan Gladich
• [gmx-users] using command g_traj to output the trajectory of an ion in the z direction   toby10222224 at sina.com
  • [gmx-users] using command g_traj to output the trajectory of an ion in the z direction   Justin A. Lemkul
    • [gmx-users] virtual sites   Gavin Melaugh
      • [gmx-users] virtual sites   Sikandar Mashayak
      • [gmx-users] virtual sites   Gavin Melaugh
      • [gmx-users] virtual sites   Justin A. Lemkul
      • [gmx-users] virtual sites   Gavin Melaugh
      • [gmx-users] virtual sites   Justin A. Lemkul
      • [gmx-users] virtual sites   Gavin Melaugh
      • [gmx-users] virtual sites   Sikandar Mashayak
      • [gmx-users] virtual sites   Sikandar Mashayak
      • [gmx-users] virtual sites   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Justin A. Lemkul
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Justin A. Lemkul
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Justin A. Lemkul
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Justin A. Lemkul
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Mark Abraham
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Mark Abraham
      • [gmx-users] virtual sites set up for topology file   Justin A. Lemkul
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Sikandar Mashayak
      • [gmx-users] virtual sites set up for topology file   Gavin Melaugh
      • [gmx-users] virtual sites set up for topology file   Sikandar Mashayak
      • [gmx-users] virtual sites   Sikandar Mashayak
      • [gmx-users] virtual sites   Gavin Melaugh
• [gmx-users] RTP file formats   Mr Bernard Ramos
  • [gmx-users] RTP file formats   Justin A. Lemkul
    • [gmx-users] RTP file formats   Mr Bernard Ramos
• [gmx-users] trjcat error of different spacing   Anirban Ghosh
  • [gmx-users] trjcat error of different spacing   Justin A. Lemkul
    • [gmx-users] trjcat error of different spacing   Anirban Ghosh
      • [gmx-users] trjcat error of different spacing   Justin A. Lemkul
      • [gmx-users] trjcat error of different spacing   Anirban Ghosh
      • [gmx-users] trjcat error of different spacing   Justin A. Lemkul
• [gmx-users] trjconv problem   Sanku M
  • [gmx-users] trjconv problem   Justin A. Lemkul
    • [gmx-users] trjconv problem   Sanku M
      • [gmx-users] trjconv problem   Sanku M
      • [gmx-users] trjconv problem   Mark Abraham
• [gmx-users] RMSD with Vsite vs No Vsites   Sikandar Mashayak
  • [gmx-users] RMSD with Vsite vs No Vsites   Mark Abraham
  • [gmx-users] RMSD with Vsite vs No Vsites   Peter C. Lai
    • [gmx-users] RMSD with Vsite vs No Vsites   Sikandar Mashayak
      • [gmx-users] RMSD with Vsite vs No Vsites   Mark Abraham
• [gmx-users] Count mismatch for state entry SDx, code count is 754728, file count is 0   Chris Neale
  • [gmx-users] Re: Count mismatch for state entry SDx, code count is 754728, file count is 0   Chris Neale
• [gmx-users] constraints   Nilesh Dhumal
  • [gmx-users] constraints   Justin A. Lemkul
• [gmx-users] constraints   Chris Neale
• [gmx-users] serial gromacs on windows   Vitaly Chaban
  • [gmx-users] serial gromacs on windows   Peter C. Lai
    • [gmx-users] serial gromacs on windows   Vitaly Chaban
      • [gmx-users] serial gromacs on windows   Mark Abraham
• [gmx-users] trjorder not working   shivangi nangia
  • [gmx-users] trjorder not working   Justin A. Lemkul
    • [gmx-users] trjorder not working   shivangi nangia
      • [gmx-users] trjorder not working   Justin A. Lemkul
• [gmx-users] trjconv center on protein   Tomek Wlodarski
  • [gmx-users] trjconv center on protein   Justin A. Lemkul
    • [gmx-users] trjconv center on protein   Tomek Wlodarski
      • [gmx-users] trjconv center on protein   Justin A. Lemkul
      • [gmx-users] trjconv center on protein   Tsjerk Wassenaar
      • [gmx-users] trjconv center on protein   Tomek Wlodarski
• [gmx-users] question regarding g_energy -aver output in gromacs 4.5.4   Jacob Alan Spooner
• [gmx-users] DO_DSSP   battistia at libero.it
  • [gmx-users] DO_DSSP   Mark Abraham
• [gmx-users] NMA problem   Rashmi
• [gmx-users] Nitrate ion   Maria Hamilton
• [gmx-users] DO_DSSP   anna
• [gmx-users] "No molecules were defined in the system"   Maria Hamilton
• [gmx-users] Re: "No molecules were defined in the system"   Vitaly Chaban
• [gmx-users] The problem of .trr file size limit?   gromacs564
  • [gmx-users] The problem of .trr file size limit?   Matthew Zwier
• [gmx-users] using tcl to scipt gromacs   jeremy adler
• [gmx-users] ambar to opls force field   Nilesh Dhumal
  • [gmx-users] ambar to opls force field   Justin A. Lemkul
    • [gmx-users] ambar to opls force field   Nilesh Dhumal
      • [gmx-users] ambar to opls force field   Justin A. Lemkul
      • [gmx-users] ambar to opls force field   Nilesh Dhumal
      • [gmx-users] ambar to opls force field   Justin A. Lemkul
      • [gmx-users] ambar to opls force field   Nilesh Dhumal
      • [gmx-users] ambar to opls force field   Justin A. Lemkul
      • [gmx-users] ambar to opls force field   Nilesh Dhumal
      • [gmx-users] ambar to opls force field   Justin A. Lemkul
  • [gmx-users] ambar to opls force field   Mark Abraham
• [gmx-users] different number of waters (grompp)   Ricardo O. S. Soares
  • [gmx-users] different number of waters (grompp)   Justin A. Lemkul
    • [gmx-users] different number of waters (grompp)   Justin A. Lemkul
    • Res: [gmx-users] different number of waters (grompp)   Ricardo O. S. Soares
• [gmx-users] Using the XTC library   Ryan S Davis (rsdavis1)
  • [gmx-users] Using the XTC library   Mark Abraham
    • [gmx-users] Using the XTC library   Joshua L. Phillips
      • [gmx-users] Using the XTC library   Joshua L. Phillips
• [gmx-users] g_sas query   Anirban Ghosh
  • [gmx-users] g_sas query   Tsjerk Wassenaar
    • [gmx-users] g_sas query   Anirban Ghosh
      • [gmx-users] g_sas query   Mark Abraham
      • [gmx-users] g_sas query   Anirban Ghosh
      • [gmx-users] g_sas query   Mark Abraham
• [gmx-users] liquid/liquid   Maria Hamilton
  • [gmx-users] Fwd: liquid/liquid   Maria Hamilton
  • [gmx-users] liquid/liquid   Mark Abraham
• [gmx-users] On posre.itp   Mr Bernard Ramos
  • [gmx-users] On posre.itp   Mark Abraham
    • [gmx-users] On posre.itp   Mr Bernard Ramos
      • [gmx-users] On posre.itp   Mr Bernard Ramos
      • [gmx-users] On posre.itp   Mark Abraham
• [gmx-users] How to recenter solvent around solute   Dimitar Pachov
  • [gmx-users] How to recenter solvent around solute   Justin A. Lemkul
    • [gmx-users] How to recenter solvent around solute   Dimitar Pachov
      • [gmx-users] How to recenter solvent around solute   Justin A. Lemkul
      • [gmx-users] How to recenter solvent around solute   Tsjerk Wassenaar
      • [gmx-users] How to recenter solvent around solute   Dimitar Pachov
      • [gmx-users] How to recenter solvent around solute   Mark Abraham
      • [gmx-users] How to recenter solvent around solute   Dimitar Pachov
      • [gmx-users] How to recenter solvent around solute   Mark Abraham
• [gmx-users] tabulated potential energy=nan for r=0 nm and charged atoms   chris.neale at utoronto.ca
• [gmx-users] Umberella sampling   mohsen ramezanpour
  • [gmx-users] Umberella sampling   Justin A. Lemkul
    • [gmx-users] Umberella sampling   mohsen ramezanpour
      • [gmx-users] Umberella sampling   Justin A. Lemkul
      • [gmx-users] Umberella sampling   mohsen ramezanpour
      • [gmx-users] Umberella sampling   Justin A. Lemkul
      • [gmx-users] Umberella sampling   mohsen ramezanpour
• [gmx-users] reg pulling   vidhya sankar
  • [gmx-users] reg pulling   Justin A. Lemkul
• [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0   Kalavera at gmx.net
  • [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0   Szilárd Páll
• [gmx-users] beware gen-vel=no   chris.neale at utoronto.ca
• [gmx-users] about pullinng in steered MD   vidhya sankar
  • [gmx-users] about pullinng in steered MD   Justin A. Lemkul
• [gmx-users] sphere around a protein   shivangi nangia
  • [gmx-users] sphere around a protein   Justin A. Lemkul
    • [gmx-users] sphere around a protein   shivangi nangia
      • [gmx-users] sphere around a protein   Justin A. Lemkul
      • [gmx-users] sphere around a protein   shivangi nangia
      • [gmx-users] sphere around a protein   Justin A. Lemkul
      • [gmx-users] sphere around a protein   shivangi nangia
      • [gmx-users] sphere around a protein   Justin A. Lemkul
      • [gmx-users] sphere around a protein   shivangi nangia
      • [gmx-users] sphere around a protein   Justin A. Lemkul
      • [gmx-users] sphere around a protein   shivangi nangia
      • [gmx-users] sphere around a protein   Justin A. Lemkul
      • [gmx-users] sphere around a protein   Justin A. Lemkul
      • [gmx-users] sphere around a protein   shivangi nangia
      • [gmx-users] sphere around a protein   Justin A. Lemkul
• [gmx-users] RE: gmx-users Digest, Vol 85, Issue 53   Ryan S Davis (rsdavis1)
  • [gmx-users] RE: gmx-users Digest, Vol 85, Issue 53   Mark Abraham
• [gmx-users] liquid/liquid   Dallas Warren
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 61   Maria Hamilton
  • [gmx-users] Re: gmx-users Digest, Vol 85, Issue 61   Mark Abraham
• [gmx-users] regarding creating tabulated potentials   sreelakshmi ramesh
• [gmx-users] regarding nacl simulation in water using tabulated potentials   sreelakshmi ramesh
  • [gmx-users] regarding nacl simulation in water using tabulated potentials   Mark Abraham
    • [gmx-users] regarding nacl simulation in water using tabulated potentials   sreelakshmi ramesh
      • [gmx-users] regarding nacl simulation in water using tabulated potentials   Mark Abraham
      • [gmx-users] regarding nacl simulation in water using tabulated potentials   sreelakshmi ramesh
      • [gmx-users] regarding nacl simulation in water using tabulated potentials   Mark Abraham
      • [gmx-users] regarding nacl simulation in water using tabulated potentials   sreelakshmi ramesh
      • [gmx-users] regarding nacl simulation in water using tabulated potentials   Mark Abraham
• [gmx-users] freeze the carbonyl carbon atoms   toby10222224
  • [gmx-users] freeze the carbonyl carbon atoms   Justin A. Lemkul
  • [gmx-users] freeze the carbonyl carbon atoms   Mark Abraham
• [gmx-users] problem while running grompp command   rashi parihar
  • [gmx-users] problem while running grompp command   Justin A. Lemkul
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 65   Maria Hamilton
  • [gmx-users] liquid/liquid   Justin A. Lemkul
• [gmx-users] git server maintenance downtime   Rossen Apostolov
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 67   toby10222224
  • [gmx-users] frozen CNT with carbonyls   Mark Abraham
• [gmx-users] Re: freeze the carbonyl carbon atoms   toby10222224
  • [gmx-users] Re: freeze the carbonyl carbon atoms   Mark Abraham
• [gmx-users] total force acting on group   rasool.fakhimi at ut.ac.ir
  • [gmx-users] total force acting on group   Mark Abraham
• [gmx-users] writing trajectory with water molecules within a distance from protein   maria goranovic
  • [gmx-users] writing trajectory with water molecules within a distance from protein   Roland Schulz
  • [gmx-users] writing trajectory with water molecules within a distance from protein   Mark Abraham
    • [gmx-users] writing trajectory with water molecules within a distance from protein   Roland Schulz
      • [gmx-users] writing trajectory with water molecules within a distance from protein   Thomas Evangelidis
    • [gmx-users] writing trajectory with water molecules within a distance from protein   maria goranovic
      • [gmx-users] writing trajectory with water molecules within a distance from protein   Erik Marklund
• [gmx-users] simulation of a non complete structure   Sajad Ahrari
  • [gmx-users] simulation of a non complete structure   Justin A. Lemkul
• [gmx-users] git server maintenance finished   Rossen Apostolov
  • [gmx-users] Re: git server maintenance finished   Rossen Apostolov
• [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0   Kalavera at gmx.net
  • [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0   Justin A. Lemkul
  • [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0   Mark Abraham
• [gmx-users] Fatal error: Atomtype CB not found   ITHAYARAJA
  • [gmx-users] Fatal error: Atomtype CB not found   Justin A. Lemkul
    • [gmx-users] Fatal error: Atomtype CB not found   Mark Abraham
  • [gmx-users] Re: Fatal error: Atomtype CB not found   ITHAYARAJA
    • [gmx-users] Re: Fatal error: Atomtype CB not found   Justin A. Lemkul
• [gmx-users] tip4p.itp   Vitaly Chaban
  • [gmx-users] tip4p.itp   Justin A. Lemkul
  • [gmx-users] tip4p.itp   David van der Spoel
• [gmx-users] Re: Re: tip4p.itp   Vitaly Chaban
• [gmx-users] reg pdb2gmx   vidhya sankar
  • [gmx-users] reg pdb2gmx   Mark Abraham
• [gmx-users] gromacs make error   Sajad Ahrari
  • [gmx-users] gromacs make error   Mark Abraham
  • [gmx-users] gromacs make error   Szilárd Páll
• [gmx-users] REMD multi core for each replica   SebastianWaltz
  • [gmx-users] REMD multi core for each replica   Mark Abraham
    • [gmx-users] REMD multi core for each replica   SebastianWaltz
      • [gmx-users] REMD multi core for each replica   Mark Abraham
• [gmx-users] principal moments of ellipsoid   lammps lammps
  • [gmx-users] principal moments of ellipsoid   Mark Abraham
    • [gmx-users] principal moments of ellipsoid   ahmet yıldırım
    • [gmx-users] principal moments of ellipsoid   Erik Marklund
      • [gmx-users] principal moments of ellipsoid   lammps lammps
      • [gmx-users] principal moments of ellipsoid   Justin A. Lemkul
      • [gmx-users] principal moments of ellipsoid   lammps lammps
      • [gmx-users] principal moments of ellipsoid   Justin A. Lemkul
• [gmx-users] DFLEXIBLE option   Kavyashree M
  • [gmx-users] DFLEXIBLE option   Justin A. Lemkul
    • [gmx-users] DFLEXIBLE option   Kavyashree M
• [gmx-users] Important bugfix for g_hbond   Erik Marklund
  • [gmx-users] Important bugfix for g_hbond   Baofu Qiao
    • [gmx-users] Important bugfix for g_hbond   Erik Marklund
• [gmx-users] Changing the pH   Tanos Celmar Costa Franca
  • [gmx-users] Changing the pH   Justin A. Lemkul
    • [gmx-users] Changing the pH   João Henriques
• [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0 SOLVED !   Kalavera at gmx.net
  • [gmx-users] Fwd: Compiling issue : Compiling gromacs 4.5.4 with intel compiler suite 12.0 SOLVED !   Szilárd Páll
• [gmx-users] energy group error   Gavin Melaugh
  • [gmx-users] energy group error   Gavin Melaugh
    • [gmx-users] charge groups   Gavin Melaugh
      • [gmx-users] charge groups   Justin A. Lemkul
      • [gmx-users] charge groups   Gavin Melaugh
      • [gmx-users] charge groups   Justin A. Lemkul
      • [gmx-users] charge groups   Gavin Melaugh
      • [gmx-users] charge groups   Justin A. Lemkul
      • [gmx-users] charge groups   Gavin Melaugh
      • [gmx-users] charge groups   Justin A. Lemkul
      • [gmx-users] charge groups   Gavin Melaugh
    • [gmx-users] energy group error   Justin A. Lemkul
      • [gmx-users] Energy groups   Gavin Melaugh
    • [gmx-users] energy group error   Mark Abraham
• [gmx-users] REMD: after replica exchange breakdown   SebastianWaltz
  • [gmx-users] REMD: after replica exchange breakdown   Mark Abraham
    • [gmx-users] REMD: after replica exchange breakdown   SebastianWaltz
      • [gmx-users] REMD: after replica exchange breakdown   Mark Abraham
• [gmx-users] g_current and output redirection   Vitaly Chaban
  • [gmx-users] g_current and output redirection   Justin A. Lemkul
    • [gmx-users] g_current and output redirection   Vitaly Chaban
      • [gmx-users] g_current and output redirection   Dommert Florian
      • [gmx-users] g_current and output redirection   Vitaly Chaban
• [gmx-users] re: simulation-rigid   Frank Neuhaus
  • [gmx-users] re: simulation-rigid   Justin A. Lemkul
  • [gmx-users] re: simulation-rigid   Mark Abraham
• [gmx-users] Re: [gmx-developers] flexible water model   Justin A. Lemkul
  • [gmx-users] Re: [gmx-developers] flexible water model   Nilesh Dhumal
    • [gmx-users] Re: [gmx-developers] flexible water model   Justin A. Lemkul
      • [gmx-users] Re: [gmx-developers] flexible water model   Nilesh Dhumal
      • [gmx-users] Re: [gmx-developers] flexible water model   Justin A. Lemkul
      • [gmx-users] Re: [gmx-developers] flexible water model   Nilesh Dhumal
      • [gmx-users] Re: [gmx-developers] flexible water model   Justin A. Lemkul
• [gmx-users] qmmm temp definition   Yao Yao
  • [gmx-users] qmmm temp definition   Mark Abraham
• [gmx-users] qmmm linking atom   Yao Yao
  • [gmx-users] qmmm linking atom   Mark Abraham
  • [gmx-users] qmmm linking atom   Pradip Biswas
• [gmx-users] Re:qmmm temp definition + linking atom   Gerrit Groenhof
• [gmx-users] Running md in different systems   Kavyashree M
• [gmx-users] Continuing job in another machine   Kavyashree M
• [gmx-users] Continuing job in another machine   Mark Abraham
  • [gmx-users] Continuing job in another machine   Kavyashree M
• [gmx-users] Surface area calculation   Laura Leay
  • [gmx-users] Surface area calculation   XAvier Periole
  • [gmx-users] Surface area calculation   Erik Marklund
• [gmx-users] reg pushing rate   vidhya sankar
  • [gmx-users] reg pushing rate   Justin A. Lemkul
• [gmx-users] about g_hbond   lina
  • [gmx-users] about g_hbond   Justin A. Lemkul
    • [gmx-users] about g_hbond   lina
    • [gmx-users] about g_hbond   lina
      • [gmx-users] about g_hbond   lina
• [gmx-users] tabulated potential energy=nan for r=0 nm and charged atoms   chris.neale at utoronto.ca
• [gmx-users] exclusions   Gavin Melaugh
  • [gmx-users] exclusions   Gavin Melaugh
    • [gmx-users] exclusions   Mark Abraham
• [gmx-users] Arrest   geethumelody at gmail.com
  • [gmx-users] Arrest   Naba
• [gmx-users] Rigid structure and flexible structure present in sing system   Luke Goodsell
  • [gmx-users] Rigid structure and flexible structure present in sing system   Justin A. Lemkul
    • [gmx-users] Rigid structure and flexible structure present in sing system   Luke Goodsell
      • [gmx-users] Rigid structure and flexible structure present in sing system   Justin A. Lemkul
• [gmx-users] Rigid structure and flexible structure present in sing system   chris.neale at utoronto.ca
  • [gmx-users] Rigid structure and flexible structure present in sing system   Luke Goodsell
  • [gmx-users] Rigid structure and flexible structure present in sing system   Ignacio Fernández Galván
• [gmx-users] CG database for POPC   Du Jiangfeng (BIOCH)
  • [gmx-users] CG database for POPC   Justin A. Lemkul
• [gmx-users] selecting groups for full trajectory   Ravi Bhadauria
  • [gmx-users] selecting groups for full trajectory   Justin A. Lemkul
• [gmx-users] Genbox question   Fabian Casteblanco
  • [gmx-users] Genbox question   Justin A. Lemkul
    • [gmx-users] Genbox question   Justin A. Lemkul
• [gmx-users] How to freeze groups   Elisabeth
  • [gmx-users] How to freeze groups   Justin A. Lemkul
• [gmx-users] index file   ahmet yıldırım
  • [gmx-users] index file   Mark Abraham
  • [gmx-users] index file   lina
    • [gmx-users] index file   Justin A. Lemkul
      • [gmx-users] index file   lina
      • [gmx-users] index file   ahmet yıldırım
      • [gmx-users] index file   Justin A. Lemkul
• [gmx-users] (no subject)   X Rules
• [gmx-users] modified PRODRG2 itp file   ana johari
• [gmx-users] use AMBER ff03 force field in gromacs 4   mircial at sjtu.edu.cn
  • [gmx-users] use AMBER ff03 force field in gromacs 4   mircial at sjtu.edu.cn
    • [gmx-users] use AMBER ff03 force field in gromacs 4   Justin A. Lemkul
    • [gmx-users] use AMBER ff03 force field in gromacs 4   Bruce D. Ray
• [gmx-users] Re: CG database for POPC   Justin A. Lemkul
• [gmx-users] Bond constraints during the equilibration for membrane-protein system   li lv
  • [gmx-users] Bond constraints during the equilibration for membrane-protein system   Justin A. Lemkul
    • [gmx-users] Bond constraints during the equilibration for membrane-protein system   li lv
      • [gmx-users] Bond constraints during the equilibration for membrane-protein system   Justin A. Lemkul
      • [gmx-users] Bond constraints during the equilibration for membrane-protein system   li lv
• [gmx-users] reg puuling error   vidhya sankar
  • [gmx-users] reg puuling error   Justin A. Lemkul
• [gmx-users] problem in multichain protein solvation   Asmaa Elsheshiny
• [gmx-users] Getting nonbonded interactions from gmxdump   Ignacio Fernández Galván
• [gmx-users] Getting nonbonded interactions from gmxdump   Mark Abraham
• [gmx-users] problem in multichain protein solvation   Mark Abraham
  • [gmx-users] problem in multichain protein solvation   Tsjerk Wassenaar
• [gmx-users] numbering of .gro file   Anna Marabotti
  • [gmx-users] numbering of .gro file   Justin A. Lemkul
• [gmx-users] numbering of .gro file   Mark Abraham
• R: Re: [gmx-users] numbering of .gro file   Anna Marabotti
  • R: Re: [gmx-users] numbering of .gro file   Justin A. Lemkul
• [gmx-users] pressure in NPT and NVT   Nilesh Dhumal
  • [gmx-users] pressure in NPT and NVT   Justin A. Lemkul
    • [gmx-users] electrostatic potential   delara aghaie
    • [gmx-users] pressure in NPT and NVT   Tsjerk Wassenaar
• [gmx-users] R: gmx-users Digest, Vol 85, Issue 101   Anna Marabotti
  • [gmx-users] numbering of .gro file   Justin A. Lemkul
• [gmx-users] numbering of .gro file   Anna Marabotti
• [gmx-users] Does current GROMACS-GPU support CMAP dihedrals in CHARMM   zw258 at cam.ac.uk
  • [gmx-users] Does current GROMACS-GPU support CMAP dihedrals in CHARMM   Zhi Wang
    • [gmx-users] Does current GROMACS-GPU support CMAP dihedrals in CHARMM   Rossen Apostolov
• [gmx-users] g_energy statistical information   Juliette N.
  • [gmx-users] g_energy statistical information   Justin A. Lemkul
• [gmx-users] Reference pressure and pressure fluctuations in an NPT simulation   Andrew DeYoung
  • [gmx-users] Reference pressure and pressure fluctuations in an NPT simulation   Justin A. Lemkul
  • [gmx-users] Reference pressure and pressure fluctuations in an NPT simulation   Mark Abraham
• [gmx-users] decomposing the energy   Ramachandran G
  • [gmx-users] decomposing the energy   Justin A. Lemkul
    • [gmx-users] decomposing the energy   Mark Abraham
    • [gmx-users] decomposing the energy   XAvier Periole
      • [gmx-users] decomposing the energy   Mark Abraham
      • [gmx-users] decomposing the energy   Sikandar Mashayak
      • [gmx-users] decomposing the energy   Mark Abraham
• [gmx-users] Re: Reference pressure and pressure fluctuations in an NPT simulation   Andrew DeYoung
• [gmx-users] thermodynamic integration with implicit solvent   Samrat Pal
  • [gmx-users] thermodynamic integration with implicit solvent   Justin A. Lemkul
• [gmx-users] reg push pull   vidhya sankar
  • [gmx-users] reg push pull   Justin A. Lemkul
• [gmx-users] use g_mindist to generate restraints   Weingarth, M.H.
  • [gmx-users] use g_mindist to generate restraints   Justin A. Lemkul
• [gmx-users] calculating electrostatic potential   delara aghaie
  • [gmx-users] calculating electrostatic potential   Justin A. Lemkul
• [gmx-users] R: gmx-users Digest, Vol 85, Issue 101   Tsjerk Wassenaar
• [gmx-users] reg bonds missing in the final pdb   vidhya sankar
  • [gmx-users] reg bonds missing in the final pdb   Justin A. Lemkul
• [gmx-users] reg pull code for protein ligand interaction   vidhya sankar
  • [gmx-users] reg pull code for protein ligand interaction   Justin A. Lemkul
• [gmx-users] Fwd: Question => g_anaeig -first -last   Tsjerk Wassenaar
• [gmx-users] problem regarding npt equilibration   rashi parihar
  • [gmx-users] problem regarding npt equilibration   Mark Abraham
• R: Re: [gmx-users] numbering of .gro file   Anna Marabotti
  • R: Re: [gmx-users] numbering of .gro file   Justin A. Lemkul
• [gmx-users] How to get angle distribution between two tyrosine stacking residues   bipin singh
• [gmx-users] error in kalp15 in water tutorial   Preeti Gupta
  • [gmx-users] error in kalp15 in water tutorial   Justin A. Lemkul
• [gmx-users] adding new lipid into /charmm27.ff/lipids.rtp   Bing Bing
  • [gmx-users] adding new lipid into /charmm27.ff/lipids.rtp   Justin A. Lemkul
• [gmx-users] "Command Not Found"   Natalie Stephenson
  • [gmx-users] "Command Not Found"   Justin A. Lemkul
    • [gmx-users] "Command Not Found"   Natalie Stephenson
      • [gmx-users] "Command Not Found"   Justin A. Lemkul
      • [gmx-users] "Command Not Found"   Natalie Stephenson
      • [gmx-users] "Command Not Found"   Tsjerk Wassenaar
• [gmx-users] g_energy   Thomas Koller
• [gmx-users] QMMM+NMA   Yao Yao
• [gmx-users] compilation of g_hbond after bugfix   bipin singh
  • [gmx-users] compilation of g_hbond after bugfix   Mark Abraham
• [gmx-users] about side chain and structure rifinement   marco miele
  • [gmx-users] about side chain and structure rifinement   Thomas Evangelidis
    • [gmx-users] about side chain and structure rifinement   Thomas Evangelidis
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 114   marco miele
• [gmx-users] how to obtain binding energy   shahab shariati
  • [gmx-users] how to obtain binding energy   mohsen ramezanpour
• [gmx-users] viscosity   Prema Awati
  • [gmx-users] g_select and make_ndx   Ivan Gladich
• [gmx-users] how to obtain binding energy?   shahab shariati
  • [gmx-users] how to obtain binding energy?   Justin A. Lemkul
• [gmx-users] how to obtain binding energy?   shahab shariati
  • [gmx-users] how to obtain binding energy?   mohsen ramezanpour
    • [gmx-users] how to obtain binding energy?   Justin A. Lemkul
• [gmx-users] Re: gmx-users Digest, Vol 85, Issue 114   Gerrit Groenhof
• [gmx-users] How to get angle distribution between two tyrosine stacking residues   chris.neale at utoronto.ca
  • [gmx-users] How to get angle distribution between two tyrosine stacking residues   Oliver Grant
• [gmx-users] how to obtain binding energy?   shahab shariati
  • [gmx-users] how to obtain binding energy?   Justin A. Lemkul
• [gmx-users] mirroring a trajectorie   Thomas Schlesier
  • [gmx-users] mirroring a trajectorie   Justin A. Lemkul
  • [gmx-users] mirroring a trajectorie   Tsjerk Wassenaar
• [gmx-users] Request to solve this fatal error-reg   ITHAYARAJA
  • [gmx-users] Request to solve this fatal error-reg   Justin A. Lemkul
• [gmx-users] g_order output is mirrored   Igor Marques
  • [gmx-users] g_order output is mirrored   Justin A. Lemkul
    • [gmx-users] g_order output is mirrored   Igor Marques
      • [gmx-users] g_order output is mirrored   Justin A. Lemkul
      • [gmx-users] g_order output is mirrored   Igor Marques
      • [gmx-users] g_order output is mirrored   Igor Marques
      • [gmx-users] g_order output is mirrored   Justin A. Lemkul
• [gmx-users] Fw: g_energy   Thomas Koller
• [gmx-users] surface tension of monolayer   Sriprajak Krongsuk
  • [gmx-users] surface tension of monolayer   Justin A. Lemkul
• [gmx-users] recovering topology   Ramachandran G
  • [gmx-users] recovering topology   Mark Abraham
  • [gmx-users] recovering topology   Taylor Kaplan
• [gmx-users] how to obtain binding energy?   shahab shariati
  • [gmx-users] how to obtain binding energy?   Justin A. Lemkul
• [gmx-users] Simulated annealing with implicit water model   vivek sharma
• [gmx-users] P-LINCS and nstlist   Sławomir Stachura
  • [gmx-users] P-LINCS and nstlist   Justin A. Lemkul
    • [gmx-users] P-LINCS and nstlist   Sławomir Stachura
    • [gmx-users] P-LINCS and nstlist   Szilárd Páll
    • [gmx-users] P-LINCS and nstlist   Mark Abraham
• [gmx-users] RHEL OS, g_mdrun   ram bio
  • [gmx-users] RHEL OS, g_mdrun   Justin A. Lemkul
    • [gmx-users] RHEL OS, g_mdrun   ram bio
      • [gmx-users] RHEL OS, g_mdrun   Szilárd Páll
      • [gmx-users] RHEL OS, g_mdrun   Peter C. Lai
• [gmx-users] (no subject)   X Rules
• [gmx-users] lipids per area charmm36 popc   Peter C. Lai
  • [gmx-users] lipids per area charmm36 popc   Justin A. Lemkul
    • [gmx-users] lipids per area charmm36 popc   Thomas Piggot
      • [gmx-users] lipids per area charmm36 popc   David van der Spoel
• [gmx-users] reg centre of mass in SMD   vidhya sankar
  • [gmx-users] reg centre of mass in SMD   Justin A. Lemkul
• [gmx-users] problem in gmx-users list archive?   Anna Marabotti
  • [gmx-users] problem in gmx-users list archive?   Mark Abraham
• [gmx-users] simulation of a peptide anchored to a support   Anna Marabotti
  • [gmx-users] simulation of a peptide anchored to a support   Mark Abraham
• [gmx-users] g_msd query   Anirban Ghosh
  • [gmx-users] g_msd query   Erik Marklund
• R: Re: [gmx-users] simulation of a peptide anchored to a support   Anna Marabotti
  • R: Re: [gmx-users] simulation of a peptide anchored to a support   Mark Abraham
• [gmx-users] average trajectory   Yulian Gavrilov
  • [gmx-users] average trajectory   Justin A. Lemkul
    • [gmx-users] average trajectory   Erik Marklund
      • [gmx-users] average trajectory   Tsjerk Wassenaar
• [gmx-users] About -pbc option of trjconv   Anirban Ghosh
  • [gmx-users] About -pbc option of trjconv   Justin A. Lemkul
• [gmx-users] call for papers: IEEE eScience2011 Workshop on "Computing Advances in Life Sciences"   Rossen Apostolov
• [gmx-users] Fwd: energy groups in tabulated potentials   Mark Abraham
• [gmx-users] Manually aborting a simulation   Andrew DeYoung
  • [gmx-users] Manually aborting a simulation   Justin A. Lemkul
    • [gmx-users] Manually aborting a simulation   Mark Abraham
• [gmx-users] water dimer is gas phase   Nilesh Dhumal
• [gmx-users] Re: water dimer is gas phase   Vitaly Chaban
  • [gmx-users] Re: water dimer is gas phase   Nilesh Dhumal
    • [gmx-users] Re: water dimer is gas phase   Vitaly Chaban
  • [gmx-users] Re: water dimer is gas phase   Justin A. Lemkul
    • [gmx-users] Re: water dimer is gas phase   Vitaly Chaban
      • [gmx-users] Re: water dimer is gas phase   Justin A. Lemkul
      • [gmx-users] Re: water dimer is gas phase   Erik Marklund
      • [gmx-users] Re: water dimer is gas phase   Nilesh Dhumal
      • [gmx-users] Re: water dimer is gas phase   Erik Marklund
      • [gmx-users] Re: water dimer is gas phase   Nilesh Dhumal
      • [gmx-users] Re: water dimer is gas phase   Justin A. Lemkul
      • [gmx-users] memory problem of g_hbond?   Baofu Qiao
      • [gmx-users] memory problem of g_hbond?   Erik Marklund
      • [gmx-users] memory problem of g_hbond?   Baofu Qiao
      • [gmx-users] memory problem of g_hbond?   Erik Marklund
      • [gmx-users] memory problem of g_hbond?   Mark Abraham
• [gmx-users] issue with newest version of martini model   jeremy adler
  • [gmx-users] issue with newest version of martini model   Justin A. Lemkul
• [gmx-users] X-ray Structures   simon sham
  • [gmx-users] X-ray Structures   Mark Abraham
• [gmx-users] problem during energy minimization   sreelakshmi ramesh
  • [gmx-users] problem during energy minimization   Justin A. Lemkul
    • [gmx-users] problem during energy minimization   sreelakshmi ramesh
• [gmx-users] problem during energy minimization   chris.neale at utoronto.ca
• [gmx-users] segmentation fault.   sreelakshmi ramesh
  • [gmx-users] segmentation fault.   Justin A. Lemkul
• [gmx-users] Specify run time   Natalie Stephenson
  • [gmx-users] Specify run time   Mark Abraham
    • [gmx-users] Specify run time   Natalie Stephenson
  • [gmx-users] Specify run time   Peter C. Lai
• [gmx-users] NPT and NVT ensembles   ahmet yıldırım
  • [gmx-users] NPT and NVT ensembles   Justin A. Lemkul
• [gmx-users] extract histograms of phi and psi   ana johari
  • [gmx-users] extract histograms of phi and psi   Justin A. Lemkul
• [gmx-users] Fluorescence Anisotropy   ana johari
  • [gmx-users] Fluorescence Anisotropy   Justin A. Lemkul
• [gmx-users] re: ciis peptide linkage   Frank Neuhaus
  • [gmx-users] re: ciis peptide linkage   Justin A. Lemkul
• [gmx-users] Re: water dimer is gas phase   Vitaly Chaban
• [gmx-users] NPT for compressing   Elisabeth
  • [gmx-users] NPT for compressing   Mark Abraham
    • [gmx-users] NPT for compressing   Elisabeth
      • [gmx-users] NPT for compressing   Justin A. Lemkul
      • [gmx-users] NPT for compressing   Elisabeth
      • [gmx-users] NPT for compressing   Justin A. Lemkul
• [gmx-users] Atomtype not found   Maria Hamilton
  • [gmx-users] Atomtype not found   Mark Abraham
• [gmx-users] Re: NPT for compressing   Vitaly Chaban
• [gmx-users] energy minimization error   sreelakshmi ramesh
  • [gmx-users] energy minimization error   David van der Spoel
• [gmx-users] problem during energy minimization before MD   Parul tew
  • [gmx-users] problem during energy minimization before MD   Itamar Kass (Med)
• [gmx-users] problem during Energy minimization   Parul tew
  • [gmx-users] problem during Energy minimization   Justin A. Lemkul
• [gmx-users] g_sdf   Nilesh Dhumal
  • [gmx-users] g_sdf   Justin A. Lemkul
• [gmx-users] Water molecule starting at atom X can not be settled.   sreelakshmi ramesh
  • [gmx-users] Water molecule starting at atom X can not be settled.   Mark Abraham
    • [gmx-users] Water molecule starting at atom X can not be settled.   sreelakshmi ramesh
      • [gmx-users] Water molecule starting at atom X can not be settled.   Mark Abraham
      • [gmx-users] Water molecule starting at atom X can not be settled.   sreelakshmi ramesh
      • [gmx-users] Water molecule starting at atom X can not be settled.   Mark Abraham
• [gmx-users] g_energy   Thomas Koller
• [gmx-users] (no subject)   Jayeeta Ghosh
• [gmx-users] (no subject)   Jayeeta Ghosh
• [gmx-users] need help   rashi parihar
  • [gmx-users] need help   Mark Abraham
• [gmx-users] Velocity and temperature profiles   Mikhail Stukan
  • [gmx-users] Velocity and temperature profiles   Mark Abraham
• [gmx-users] -ci option   shivangi nangia
  • [gmx-users] -ci option   Justin A. Lemkul
  • [gmx-users] -ci option   Jon Kapla
  • [gmx-users] -ci option   Peter C. Lai
• [gmx-users] Error in energy group exclusion   bipin singh
  • [gmx-users] Error in energy group exclusion   Peter C. Lai
  • [gmx-users] Error in energy group exclusion   Justin A. Lemkul
    • [gmx-users] Error in energy group exclusion   bipin singh
      • [gmx-users] Error in energy group exclusion   Justin A. Lemkul
      • [gmx-users] Error in energy group exclusion   bipin singh
      • [gmx-users] Error in energy group exclusion   Justin A. Lemkul
• [gmx-users] Re: NPT for compressing   Vitaly Chaban
• [gmx-users] compressing with NPT   Elisabeth
  • [gmx-users] compressing with NPT   Peter C. Lai
• [gmx-users] Re: compressing with NPT   Vitaly Chaban
• [gmx-users] Velocity autocorrelation function of water using g_velacc   Andrew DeYoung
  • [gmx-users] Velocity autocorrelation function of water using g_velacc   Justin A. Lemkul
    • [gmx-users] Velocity autocorrelation function of water using g_velacc   David van der Spoel
• [gmx-users] Gromacs Installation Error on Powerbook G$ Running OS 10.5.8   Matthew Bick
  • [gmx-users] Gromacs Installation Error on Powerbook G$ Running OS 10.5.8   Justin A. Lemkul
  • [gmx-users] Gromacs Installation Error on Powerbook G$ Running OS 10.5.8   Peter C. Lai
    • [gmx-users] Gromacs Installation Error on Powerbook G$ Running OS 10.5.8   Justin A. Lemkul
• [gmx-users] Re: Velocity autocorrelation function of water using g_velacc   Vitaly Chaban
  • [gmx-users] Re: Velocity autocorrelation function of water using g_velacc   Vitaly Chaban
• [gmx-users] Re: Replica Exchange MD using Gromacs   jen.johnston at lycos.com
  • [gmx-users] Re: Replica Exchange MD using Gromacs   Mark Abraham
• [gmx-users] Rg   simon sham
  • [gmx-users] Rg   Justin A. Lemkul
• [gmx-users] Re: Gromacs Installation Error on Powerbook G4 Running OS 10.5.8   Matthew Bick
  • [gmx-users] Re: Gromacs Installation Error on Powerbook G4 Running OS 10.5.8   Justin A. Lemkul
• [gmx-users] Helix to coil   simon sham
  • [gmx-users] Helix to coil   Justin A. Lemkul
• [gmx-users] what's the philosophy of -ci option in "genbox"?   牛继南
  • [gmx-users] what's the philosophy of -ci option in "genbox"?   Justin A. Lemkul
    • [gmx-users] what's the philosophy of -ci option in "genbox"?   Jinan Niu
• [gmx-users] regarding table for water water interactions   sreelakshmi ramesh
  • [gmx-users] regarding table for water water interactions   Mark Abraham
    • [gmx-users] regarding table for water water interactions   sreelakshmi ramesh
• [gmx-users] Potential of mean force   郭漫
  • [gmx-users] Potential of mean force   Mark Abraham
    • [gmx-users] Potential of mean force   Justin A. Lemkul
• [gmx-users] Charmm36 in Gromacs: missing dihedrals   Jon Fuller
  • [gmx-users] Charmm36 in Gromacs: missing dihedrals   Mark Abraham
  • [gmx-users] Charmm36 in Gromacs: missing dihedrals   Justin A. Lemkul
    • [gmx-users] Charmm36 in Gromacs: missing dihedrals   Jon Fuller
• [gmx-users] Improper dihedrals in Charmm FF   Peter C. Lai
• [gmx-users] How to make a membrane system with 512 DPPCs   Du Jiangfeng (BIOCH)
  • [gmx-users] How to make a membrane system with 512 DPPCs   Justin A. Lemkul
    • [gmx-users] How to make a membrane system with 512 DPPCs   Peter C. Lai
      • [gmx-users] How to make a membrane system with 512 DPPCs   Justin A. Lemkul
  • [gmx-users] How to make a membrane system with 512 DPPCs   Peter C. Lai
• [gmx-users] dipole moment   Nilesh Dhumal
  • [gmx-users] dipole moment   David van der Spoel
    • [gmx-users] dipole moment   Nilesh Dhumal
      • [gmx-users] dipole moment   David van der Spoel
      • [gmx-users] dipole moment   Nilesh Dhumal
      • [gmx-users] dipole moment   David van der Spoel
      • [gmx-users] dipole moment   Nilesh Dhumal
      • [gmx-users] dipole moment   David van der Spoel
• [gmx-users] query regarding replica exchange   Sanku M
  • [gmx-users] query regarding replica exchange   Joshua L. Phillips
    • [gmx-users] query regarding replica exchange   Mark Abraham
      • [gmx-users] query regarding replica exchange   Sanku M
      • [gmx-users] query regarding replica exchange   Justin A. Lemkul
      • [gmx-users] query regarding replica exchange   Joshua L. Phillips
• [gmx-users] To get PMF using pull geometry of cylinder   Lin, Dejun
  • [gmx-users] To get PMF using pull geometry of cylinder   Justin A. Lemkul
    • [gmx-users] To get PMF using pull geometry of cylinder   Lin, Dejun
      • [gmx-users] To get PMF using pull geometry of cylinder   Justin A. Lemkul
      • [gmx-users] To get PMF using pull geometry of cylinder   Lin, Dejun
      • [gmx-users] To get PMF using pull geometry of cylinder   Justin A. Lemkul
      • [gmx-users] To get PMF using pull geometry of cylinder   Lin, Dejun
• [gmx-users] Re: Re: Re: Gromacs Installation Error on Powerbook G4 Running OS 10.5.8   Matthew Bick
  • [gmx-users] Re: Re: Re: Gromacs Installation Error on Powerbook G4 Running OS 10.5.8   Szilárd Páll
• [gmx-users] Charge group problem from pdb2gmx   Felipe Villanelo
  • [gmx-users] Charge group problem from pdb2gmx   Justin A. Lemkul
• [gmx-users] g_velacc   Nilesh Dhumal
• [gmx-users] problem with replica exchange   jagannath mondal
  • [gmx-users] problem with replica exchange   Mark Abraham
• [gmx-users] g_energy unable to -skip   Peter C. Lai
• [gmx-users] How to calculate lateral pressure for monolayer compression or expansion   Sriprajak Krongsuk
• [gmx-users] (no subject)   Ravi Kumar Venkatraman
  • [gmx-users] (no subject)   Mark Abraham
• [gmx-users] residue number starting from not 1   Baofu Qiao
• [gmx-users] g_msd capabilities   Luis Martins
• [gmx-users] g_msd mutual diffusion coefficient   Luis Martins
• [gmx-users] Error of installing gromacs v4.5.4   Hsin-Lin Chiang
  • [gmx-users] Error of installing gromacs v4.5.4   Szilárd Páll
• [gmx-users] electron density   Igor Marques
  • [gmx-users] electron density   Justin A. Lemkul
    • [gmx-users] electron density   Igor Marques
• [gmx-users] Re: Error of installing gromacs v4.5.4   Hsin-Lin Chiang
  • [gmx-users] Re: Error of installing gromacs v4.5.4   Justin A. Lemkul
  • [gmx-users] Re: Error of installing gromacs v4.5.4   Szilárd Páll
• [gmx-users] solvent implicit error   cesteban at unsl.edu.ar
  • [gmx-users] solvent implicit error   Justin A. Lemkul
• [gmx-users] Re: Error of installing gromacs v4.5.4   Hsin-Lin Chiang
• [gmx-users] Tesla S2050 issues   Matthew Lardy
• [gmx-users] g_velacc   Nilesh Dhumal
  • [gmx-users] g_velacc   David van der Spoel
    • [gmx-users] g_velacc   Nilesh Dhumal
      • [gmx-users] g_velacc   Justin A. Lemkul
      • [gmx-users] g_velacc   David van der Spoel
      • [gmx-users] g_velacc   Nilesh Dhumal
      • [gmx-users] g_velacc   David van der Spoel
• [gmx-users] Domain Motion => How do get the rotational axis from eigenvectors ?   Chih-Ying Lin
  • [gmx-users] Domain Motion => How do get the rotational axis from eigenvectors ?   Tsjerk Wassenaar
• [gmx-users] problem using trjconv command   rashi parihar
  • [gmx-users] problem using trjconv command   Mark Abraham
• [gmx-users] Re: g_velacc   Vitaly Chaban
  • [gmx-users] Re: g_velacc   Nilesh Dhumal
    • [gmx-users] Re: g_velacc   Vitaly Chaban
• [gmx-users] Error while trying REMD on cluster   vivek sharma
  • [gmx-users] Error while trying REMD on cluster   Justin A. Lemkul
    • [gmx-users] Error while trying REMD on cluster   vivek sharma
• [gmx-users] Re: g_velacc   Vitaly Chaban
  • [gmx-users] Re: g_velacc   Nilesh Dhumal
• [gmx-users] oplsaa vs. charmm   simon sham
  • [gmx-users] oplsaa vs. charmm   Justin A. Lemkul
  • [gmx-users] oplsaa vs. charmm   David van der Spoel
  • [gmx-users] oplsaa vs. charmm   Peter C. Lai
    • [gmx-users] oplsaa vs. charmm   simon sham
      • [gmx-users] oplsaa vs. charmm   jalemkul at vt.edu
    • [gmx-users] oplsaa vs. charmm   Mark Abraham
• [gmx-users] Schlitters entropy calculation   Bala subramanian
  • [gmx-users] Schlitters entropy calculation   David van der Spoel
• [gmx-users] protein-ligand interaction   ahmet yıldırım
  • [gmx-users] protein-ligand interaction   jalemkul at vt.edu
    • [gmx-users] protein-ligand interaction   ahmet yıldırım
      • [gmx-users] protein-ligand interaction   jalemkul at vt.edu
      • [gmx-users] protein-ligand interaction   ahmet yıldırım
      • [gmx-users] protein-ligand interaction   ahmet yıldırım
      • [gmx-users] protein-ligand interaction   Justin A. Lemkul
• [gmx-users] g_helix and g_rotacf   simon sham
• [gmx-users] Re: Velocity autocorrelation function of water using g_velacc   Andrew DeYoung
• [gmx-users] Fwd: request   Mark Abraham
• [gmx-users] Domain Motion => How do get the rotational axis from eigenvectors ?   Chih-Ying Lin
  • [gmx-users] Domain Motion => How do get the rotational axis from eigenvectors ?   XAvier Periole
• [gmx-users] Minimum periodic distance   Kavyashree M
  • [gmx-users] Minimum periodic distance   Mark Abraham
  • [gmx-users] Minimum periodic distance   Tsjerk Wassenaar
    • [gmx-users] Minimum periodic distance   Kavyashree M
      • [gmx-users] Minimum periodic distance   Kavyashree M
      • [gmx-users] Minimum periodic distance   Tsjerk Wassenaar
      • [gmx-users] Minimum periodic distance   Kavyashree M
    • [gmx-users] Minimum periodic distance   Kavyashree M
      • [gmx-users] Minimum periodic distance   Mark Abraham
• [gmx-users] Re: gmx-users Re: Error of installing gromacs v4.5.4   Hsin-Lin Chiang
• [gmx-users] Plan for energy minimization, NPT equilibration, and NPT dynamics   Andrew DeYoung
  • [gmx-users] Plan for energy minimization, NPT equilibration, and NPT dynamics   Dommert Florian
• [gmx-users] Invitation to connect on LinkedIn   Raymond Friendli via LinkedIn
• [gmx-users] about POPC in Gromacs   Unknown
  • [gmx-users] about POPC in Gromacs   Justin A. Lemkul
• [gmx-users] My problem is How to define 5-methyl cytosine by amberff port in gromacs?   Masomeh Dehghani
  • [gmx-users] My problem is How to define 5-methyl cytosine by amberff port in gromacs?   Mark Abraham
• [gmx-users] hi   rashi.parihar at gmail.com
  • [gmx-users] hi   Sarath Chandra Dantu
  • [gmx-users] hi   Mark Abraham
  • [gmx-users] hi   lina
• [gmx-users] hi   rashi.parihar at gmail.com
• [gmx-users] where can I download POPC membrane file?   albert
  • [gmx-users] where can I download POPC membrane file?   Sergio Manzetti
    • [gmx-users] where can I download POPC membrane file?   albert
      • AW: Re: [gmx-users] where can I download POPC membrane file?   Rausch, Felix
      • AW: Re: [gmx-users] where can I download POPC membrane file?   albert
      • [gmx-users] where can I download POPC membrane file?   Rausch, Felix
  • [gmx-users] where can I download POPC membrane file?   Krzysztof Mlynarczyk
• [gmx-users] Restarting replica exchange simulation   Sanku M
• [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
  • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Francesco Oteri
    • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Francesco Oteri
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Francesco Oteri
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Francesco Oteri
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Mark Abraham
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Francesco Oteri
      • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Tsjerk Wassenaar
  • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Mark Abraham
• [gmx-users] GTG to GAG with amber FF99SB force field   yaolisha at msu.edu
  • [gmx-users] GTG to GAG with amber FF99SB force field   Tsjerk Wassenaar
• [gmx-users] How to simulate spc216.pdb in different water potentials   Ravi Kumar Venkatraman
  • [gmx-users] How to simulate spc216.pdb in different water potentials   Justin A. Lemkul
• [gmx-users] Viscosity and surface tension   Thomas Koller
• [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
  • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   Jianguo Li
    • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
    • [gmx-users] is it possible to convert NAMD psf file to gromacas format?   albert
• [gmx-users] gmembed   Sweta Iyer
  • [gmx-users] gmembed   Justin A. Lemkul
• [gmx-users] pdb2gmx, disulfide bonds and PDB CONECT lines   Ehud Schreiber
• [gmx-users] GridMatMD and CGMD   Anirban Ghosh
  • [gmx-users] GridMatMD and CGMD   Justin A. Lemkul
    • [gmx-users] GridMatMD and CGMD   Anirban Ghosh
      • [gmx-users] GridMatMD and CGMD   Justin A. Lemkul
• [gmx-users] Bromide ions in gromos forcefield   sulatha M. S
  • [gmx-users] Bromide ions in gromos forcefield   Diana Lousa
  • [gmx-users] Bromide ions in gromos forcefield   David van der Spoel
• [gmx-users] Problem with pdb2gmx in gromacs 4.5.3   Tomy van Batis
  • [gmx-users] Problem with pdb2gmx in gromacs 4.5.3   Justin A. Lemkul
• [gmx-users] PMF curve   mohsen ramezanpour
  • [gmx-users] PMF curve   Justin A. Lemkul
    • [gmx-users] PMF curve   mohsen ramezanpour
      • [gmx-users] PMF curve   Justin A. Lemkul
      • [gmx-users] PMF curve   mohsen ramezanpour
      • [gmx-users] PMF curve   Justin A. Lemkul
      • [gmx-users] PMF curve   mohsen ramezanpour
      • [gmx-users] PMF curve   mohsen ramezanpour
      • [gmx-users] PMF curve   Justin A. Lemkul
      • [gmx-users] PMF curve   mohsen ramezanpour
• [gmx-users] Simulation of protein with phosphate ion...   bharat gupta
  • [gmx-users] Fwd: Simulation of protein with phosphate ion...   bharat gupta
    • [gmx-users] Fwd: Simulation of protein with phosphate ion...   Justin A. Lemkul
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   bharat gupta
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   Justin A. Lemkul
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   bharat gupta
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   Justin A. Lemkul
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   bharat gupta
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   Justin A. Lemkul
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   bharat gupta
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   Francesco Oteri
      • [gmx-users] Fwd: Simulation of protein with phosphate ion...   bharat gupta
• [gmx-users] Box size error during attempted NPT equilibration   Andrew DeYoung
  • [gmx-users] Box size error during attempted NPT equilibration   Justin A. Lemkul
• [gmx-users] New parameter for boron   Hernan Ahumada
• [gmx-users] Fw: IEEE e-Science 2011 workshop on Interoperability in Scientific Computing   Daniele Gianni
• [gmx-users] (no subject)   Michael D. Daily
  • [gmx-users] implicit solvent LINCS errors   Justin A. Lemkul
    • [gmx-users] implicit solvent LINCS errors   Michael D. Daily
      • [gmx-users] implicit solvent LINCS errors   Joshua L. Phillips
      • [gmx-users] implicit solvent LINCS errors   Justin A. Lemkul
      • [gmx-users] implicit solvent LINCS errors   Mark Abraham
      • [gmx-users] implicit solvent LINCS errors   Michael D. Daily
    • [gmx-users] implicit solvent LINCS errors   Mark Abraham
• [gmx-users] implicit solvent LINCS errors   Michael D. Daily
• [gmx-users] Grompp error on index file   Mr Bernard Ramos
  • [gmx-users] Grompp error on index file   Justin A. Lemkul
    • [gmx-users] Grompp error on index file   Mr Bernard Ramos
      • [gmx-users] Grompp error on index file   Justin A. Lemkul
• [gmx-users] Indexing problem when using genconf   Ryan S Davis (rsdavis1)
  • [gmx-users] Indexing problem when using genconf   Justin A. Lemkul
    • [gmx-users] Indexing problem when using genconf   Justin A. Lemkul
• [gmx-users] flexiblity   shiva birgani
  • [gmx-users] flexiblity   Justin A. Lemkul
• [gmx-users] Re: need help   Justin A. Lemkul
• [gmx-users] how to cite gromacs?   leila karami
  • [gmx-users] how to cite gromacs?   Justin A. Lemkul
• [gmx-users] Thermal_Unfolding   shahid nayeem
  • [gmx-users] Thermal_Unfolding   Justin A. Lemkul
• [gmx-users] Pulling a ligand out of protein cavity   Shay Teaching
  • [gmx-users] Pulling a ligand out of protein cavity   Justin A. Lemkul
    • [gmx-users] Pulling a ligand out of protein cavity   Shay Teaching
• [gmx-users] GTG to GAG with amber FF99SB force field   yaolisha at msu.edu
• [gmx-users] number of molecules generated during pdb2gmx   Hyunjin Kim
  • [gmx-users] number of molecules generated during pdb2gmx   Justin A. Lemkul
• [gmx-users] forgetten password   Hyunjin Kim
  • [gmx-users] forgetten password   Justin A. Lemkul
• [gmx-users] Recommended way to run production using the same conditions as equilibration   Andrew DeYoung
  • [gmx-users] Recommended way to run production using the same conditions as equilibration   Justin A. Lemkul
• [gmx-users] unit of ekrot and ektrans   Swarnendu Tripathi
  • [gmx-users] unit of ekrot and ektrans   Dommert Florian
    • [gmx-users] unit of ekrot and ektrans   Swarnendu Tripathi

Last message date: Tue May 31 21:49:33 CEST 2011
Archived on: Thu Nov 14 12:10:56 CET 2013

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