October 2013 Archives by date

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Starting: Tue Oct 1 06:24:29 CEST 2013
Ending: Thu Oct 31 22:17:47 CET 2013
Messages: 520

[gmx-users] Installing Extended Genbox Tegar Nurwahyu Wijaya
[gmx-users] Installing Extended Genbox Mark Abraham
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] g_hydorder Nidhi Katyal
[gmx-users] Installing Extended Genbox Tegar Nurwahyu Wijaya
[gmx-users] Installing Extended Genbox Justin Lemkul
[gmx-users] Installing Extended Genbox Mark Abraham
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] Re: g_hydorder Nidhi Katyal
[gmx-users] Re: g_hydorder David van der Spoel
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] installing Gromacs4.6.3 with CPMD Collins Nganou
[gmx-users] Invalid line in coordinate file (grompp tool) Andrew Bostick
[gmx-users] Invalid line in coordinate file (grompp tool) Justin Lemkul
[gmx-users] Invalid line in coordinate file (grompp tool) Andrew Bostick
[gmx-users] Invalid line in coordinate file (grompp tool) Justin Lemkul
[gmx-users] Problem running free energy simulations Jernej Zidar
[gmx-users] Problem running free energy simulations Michael Shirts
[gmx-users] (no subject) prithvi raj pandey
[gmx-users] pulling along hexane-water interface prithvi raj pandey
[gmx-users] Re: Problem running free energy simulations Jernej Zidar
[gmx-users] Re: Problem running free energy simulations Michael Shirts
[gmx-users] GAFFlipids for Gromacs? Ollila Samuli
[gmx-users] Question regarding g_order sa
[gmx-users] Question regarding g_order Justin Lemkul
[gmx-users] double bond Ehsan Sadeghi
[gmx-users] double bond Justin Lemkul
[gmx-users] double bond Ehsan Sadeghi
[gmx-users] double bond Justin Lemkul
[gmx-users] Membrane is shifted a lot during umbrella sampling sudipta
[gmx-users] how to calculate kinetic constant? Albert
[gmx-users] how to calculate kinetic constant? rajat desikan
[gmx-users] OPLS/AA + TIP5P, anybody? Christopher Neale
[gmx-users] Membrane is shifted a lot during umbrella sampling Christopher Neale
[gmx-users] how to calculate kinetic constant? David van der Spoel
[gmx-users] Verlett buffer drift Venkatesh Ramakrishnan
[gmx-users] pull-code constant-force direction gives unexpected error about distance larger than box size Christopher Neale
[gmx-users] What are F1~F4 of Equation(4.63) of Gromacs manual-4.5.6 Insung
[gmx-users] Membrane is shifted a lot during umbrella sampling Justin Lemkul
[gmx-users] pull-code constant-force direction gives unexpected error about distance larger than box size Christopher Neale
[gmx-users] how to calculate kinetic constant? Christopher Neale
[gmx-users] how to calculate kinetic constant? rajat desikan
[gmx-users] how to calculate kinetic constant? Christopher Neale
[gmx-users] Regarding lipid bilayer simulation hasthi
[gmx-users] how to calculate kinetic constant? rajat desikan
[gmx-users] Regarding lipid bilayer simulation Justin Lemkul
[gmx-users] change of bilayer structure during NVT equilibration shahab shariati
[gmx-users] change of bilayer structure during NVT equilibration Justin Lemkul
[gmx-users] pair distribution function Archana Sonawani-Jagtap
[gmx-users] pair distribution function Justin Lemkul
[gmx-users] pair distribution function Archana Sonawani-Jagtap
[gmx-users] change of bilayer structure during NVT equilibration shahab shariati
[gmx-users] change of bilayer structure during NVT equilibration Justin Lemkul
[gmx-users] parallel simulation pratibha kapoor
[gmx-users] some code for writing topologies Laura Leay
[gmx-users] parallel simulation Venkat Reddy
[gmx-users] Bilayer thickness Archana Sonawani-Jagtap
[gmx-users] Bilayer thickness Justin Lemkul
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] Re: parallel simulation pratibha kapoor
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box bipin singh
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box Justin Lemkul
[gmx-users] Re: parallel simulation Kukol, Andreas
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box bipin singh
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box Justin Lemkul
[gmx-users] pdb2gmx takes phosphoserine as terminal ends Villarealed
[gmx-users] pdb2gmx takes phosphoserine as terminal ends Justin Lemkul
[gmx-users] Re: pdb2gmx takes phosphoserine as terminal ends Villarealed
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box Trayder Thomas
[gmx-users] Can I generate Pulf files after mD running? Yoochan,Myung
[gmx-users] Regarding lipid bilayer hasthi
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box bipin singh
[gmx-users] Calculating the distance between protein and ligand during ligand diffusion out of the box Trayder Thomas
[gmx-users] Re: g_hydorder Nidhi Katyal
[gmx-users] Regarding lipid bilayer Kukol, Andreas
[gmx-users] On the usage of g_sas Jernej Zidar
[gmx-users] Question about installing DSSP on Ubuntu 12.10 Mass
[gmx-users] Can I generate Pulf files after mD running? Justin Lemkul
[gmx-users] On the usage of g_sas Justin Lemkul
[gmx-users] Question about installing DSSP on Ubuntu 12.10 Justin Lemkul
[gmx-users] Re: questions Tsjerk Wassenaar
[gmx-users] Is Gromos force field 45a3 out of dated? Chih-Ying Lin
[gmx-users] Iron(III) Chloride in water Jonathan Saboury
[gmx-users] Is Gromos force field 45a3 out of dated? Tsjerk Wassenaar
[gmx-users] CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] Re:On the usage of g_sas Jernej Zidar
[gmx-users] Re:On the usage of g_sas Justin Lemkul
[gmx-users] CHARMM36 force field available for GROMACS Mark Abraham
[gmx-users] CHARMM36 force field available for GROMACS rajat desikan
[gmx-users] Question about installing DSSP on Ubuntu 12.10 Justin Lemkul
[gmx-users] CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] CHARMM36 force field available for GROMACS rajat desikan
[gmx-users] CHARMM36 force field available for GROMACS CHEN Pan
[gmx-users] pressure coupling without pbc MURAT OZTURK
[gmx-users] Steered MD Steven Neumann
[gmx-users] CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] problem with the amb2gmx.pl xiao
[gmx-users] time evaluation of dimensions of the simulation cell Atila Petrosian
[gmx-users] time evaluation of dimensions of the simulation cell Justin Lemkul
[gmx-users] problem with the amb2gmx.pl Alan
[gmx-users] time evaluation of dimensions of the simulation cell Baptiste Demoulin
[gmx-users] problem with the amb2gmx.pl xiao
[gmx-users] problem with the amb2gmx.pl Alan
[gmx-users] Re: CHARMM36 force field available for GROMACS ABEL Stephane 175950
[gmx-users] Re: CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] CHARMM36 force field available for GROMACS Roland Schulz
[gmx-users] RE : gmx-users Digest, Vol 114, Issue 21 ABEL Stephane 175950
[gmx-users] CHARMM36 force field available for GROMACS Justin Lemkul
[gmx-users] RMSF analysis Sainitin Donakonda
[gmx-users] RMSF analysis Justin Lemkul
[gmx-users] RMSF analysis Sainitin Donakonda
[gmx-users] RMSF analysis Gianluca Interlandi
[gmx-users] RMSF analysis Justin Lemkul
[gmx-users] Adding proton using genion to study proton transfer reaction Deepak Ojha
[gmx-users] Adding proton using genion to study proton transfer reaction Tsjerk Wassenaar
[gmx-users] Gromacs on Stampede Arun Sharma
[gmx-users] DSSP installation on Ubuntu 12.10 Mass
[gmx-users] DSSP installation on Ubuntu 12.10 Mark Abraham
[gmx-users] jwe1050i + jwe0019i errors = SIGSEGV (Fujitsu) James
[gmx-users] non-bonded interaction for molecule contain virtual site zhonghe xu
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] Gromacs on Stampede Szilárd Páll
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] Unstable System Nikhil Agrawal
[gmx-users] Unstable System Justin Lemkul
[gmx-users] question about OPLS-AA force field -required bond constraints Martin, Erik W
[gmx-users] question about OPLS-AA force field -required bond constraints Justin Lemkul
[gmx-users] Unstable System massimo sandal
[gmx-users] question about OPLS-AA force field -required bond constraints Michael Shirts
[gmx-users] Gromacs on Stampede Christopher Neale
[gmx-users] DSSP installation on Ubuntu 12.10 Mass
[gmx-users] Gromacs on Stampede Arun Sharma
[gmx-users] DSSP installation on Ubuntu 12.10 Justin Lemkul
[gmx-users] DSSP installation on Ubuntu 12.10 Mass
[gmx-users] DSSP installation on Ubuntu 12.10 Justin Lemkul
[gmx-users] DSSP installation on Ubuntu 12.10 Mass
[gmx-users] DSSP installation on Ubuntu 12.10 Justin Lemkul
[gmx-users] DSSP installation on Ubuntu 12.10 Mark Abraham
[gmx-users] Building lipid bilayers topology superpc
[gmx-users] bonded interactions in Gromos96 Ehsan Sadeghi
[gmx-users] Building lipid bilayers topology Justin Lemkul
[gmx-users] bonded interactions in Gromos96 Justin Lemkul
[gmx-users] bonded interactions in Gromos96 Ehsan Sadeghi
[gmx-users] bonded interactions in Gromos96 Justin Lemkul
[gmx-users] energy drift - comparison of double and single precision Guillaume Chevrot
[gmx-users] energy drift - comparison of double and single precision Michael Shirts
[gmx-users] energy drift - comparison of double and single precision Mark Abraham
[gmx-users] energy drift - comparison of double and single precision Guillaume Chevrot
[gmx-users] energy drift - comparison of double and single precision Mark Abraham
[gmx-users] energy drift - comparison of double and single precision XAvier Periole
[gmx-users] energy drift - comparison of double and single precision Guillaume Chevrot
[gmx-users] energy drift - comparison of double and single precision Guillaume Chevrot
[gmx-users] DSSP problem Mass
[gmx-users] DSSP problem Justin Lemkul
[gmx-users] Gromacs on Stampede Arun Sharma
[gmx-users] Iron(III)Hydroxide complexing with Enterobactin (quantum chemistry calculations?) Jonathan Saboury
[gmx-users] energy drift - comparison of double and single precision Mark Abraham
[gmx-users] Gromacs on Stampede Christopher Neale
[gmx-users] DSSP problem Mass
[gmx-users] Number of ligand contacts over the trajectories anu chandra
[gmx-users] KALP in DPPC tutorial reg Sathya
[gmx-users] Number of ligand contacts over the trajectories bipin singh
[gmx-users] Re: Steered MD Thomas Schlesier
[gmx-users] DSSP problem Justin Lemkul
[gmx-users] KALP in DPPC tutorial reg Justin Lemkul
[gmx-users] KALP in DPPC tutorial reg Sathya
[gmx-users] g_sham pratibha kapoor
[gmx-users] g_sham Justin Lemkul
[gmx-users] Wall option with 12-6 LJ Yutian Yang
[gmx-users] problem in NPT equilibration step Preeti Choudhary
[gmx-users] problem in NPT equilibration step Baptiste Demoulin
[gmx-users] problem in NPT equilibration step srinathchowdary
[gmx-users] problem in NPT equilibration step Mark Abraham
[gmx-users] LJ - SR and Coulbom - SR mdp options Steven Neumann
[gmx-users] recalculating .trr from .xtc Leandro Bortot
[gmx-users] LJ - SR and Coulbom - SR mdp options Justin Lemkul
[gmx-users] recalculating .trr from .xtc Justin Lemkul
[gmx-users] recalculating .trr from .xtc Mark Abraham
[gmx-users] recalculating .trr from .xtc XAvier Periole
[gmx-users] Number of ligand contacts over the trajectories anu chandra
[gmx-users] jwe1050i + jwe0019i errors = SIGSEGV (Fujitsu) Mark Abraham
[gmx-users] topology file of ligand sunyeping
[gmx-users] topology file of ligand Justin Lemkul
答复: [gmx-users] topology file of ligand sunyeping
答复: [gmx-users] topology file of ligand Justin Lemkul
[gmx-users] Re: [gmx-developers] v4.6.3: cmake-stage error at CMakeLists.txt:102 Mark Abraham
[gmx-users] Re: [gmx-developers] v4.6.3: cmake-stage error at CMakeLists.txt:102 Nikolay Alemasov
[gmx-users] Re: [gmx-developers] v4.6.3: cmake-stage error at CMakeLists.txt:102 Mark Abraham
[gmx-users] Centering the system Shima Arasteh
[gmx-users] Centering the system Justin Lemkul
[gmx-users] Centering the system Андрей Гончар
[gmx-users] Re: gro file formate error Justin Lemkul
[gmx-users] Constraint bonds and contribution to pressure Chrisostomos Batistakis
[gmx-users] KALP-15 in DPPC tutorial Sathya
[gmx-users] KALP-15 in DPPC tutorial Justin Lemkul
[gmx-users] Is the website of Martini Force Field down for maintenance? 朱文鹏
[gmx-users] Is the website of Martini Force Field down for maintenance? Justin Lemkul
[gmx-users] Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] RE: Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] Gibbs Energy Calculation and charges Christopher Neale
[gmx-users] There is no domain decomposition for 16 nodes that is compatible with the given box and a minimum cell size of 0.826223 nm Nilesh Dhumal
[gmx-users] MD of lipid bilayer Sathya
[gmx-users] Re: [gmx-developers] v4.6.3: cmake-stage error at CMakeLists.txt:102 Nikolay Alemasov
[gmx-users] RE: Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] Gibbs Energy Calculation and charges Christopher Neale
[gmx-users] default -rdd with distance restraints seems too large Christopher Neale
[gmx-users] There is no domain decomposition for 16 nodes that is compatible with the given box and a minimum cell size of 0.826223 nm Trayder Thomas
[gmx-users] There is no domain decomposition for 16 nodes that is compatible with the given box and a minimum cell size of 0.826223 nm Nilesh Dhumal
[gmx-users] RE: Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] mistake occured in Gromacs install 张海平
[gmx-users] mistake occured in Gromacs install Mark Abraham
[gmx-users] Free energy of solvation of large molecule Jernej Zidar
[gmx-users] default -rdd with distance restraints seems too large Mark Abraham
[gmx-users] There is no domain decomposition for 16 nodes that is compatible with the given box and a minimum cell size of 0.826223 nm Mark Abraham
[gmx-users] lipid tail order Archana Sonawani-Jagtap
[gmx-users] postdoctoral position in computational biophysics in Denmark himanshu khandelia
[gmx-users] Is the website of Martini Force Field down for maintenance? XAvier Periole
[gmx-users] (no subject) Archana Sonawani-Jagtap
[gmx-users] lipid tail order Justin Lemkul
[gmx-users] MD of lipid bilayer Justin Lemkul
[gmx-users] parallelization pratibha kapoor
[gmx-users] parallelization Carsten Kutzner
[gmx-users] default -rdd with distance restraints seems too large Christopher Neale
[gmx-users] default -rdd with distance restraints seems too large XAvier Periole
[gmx-users] default -rdd with distance restraints seems too large Christopher Neale
Aw: [gmx-users] g_sham lloyd riggs
[gmx-users] default -rdd with distance restraints seems too large XAvier Periole
[gmx-users] genion doesn't recognize SOL in top file sunyeping
[gmx-users] genion doesn't recognize SOL in top file Justin Lemkul
[gmx-users] KALP in DPPC tutorial reg Justin Lemkul
[gmx-users] Centering the system Shima Arasteh
[gmx-users] Centering the system Justin Lemkul
[gmx-users] OPLS-AA parameters for Phospho-threonine and serine Martin, Erik W
[gmx-users] OPLS-AA parameters for Phospho-threonine and serine Andrea Spitaleri
[gmx-users] Problem with reading AMBER trajectories anu chandra
[gmx-users] Bilayer thickness error Archana Sonawani-Jagtap
[gmx-users] Problem with reading AMBER trajectories Mark Abraham
[gmx-users] Bilayer thickness error Justin Lemkul
[gmx-users] Problem with reading AMBER trajectories anu chandra
[gmx-users] Bilayer thickness error Archana Sonawani-Jagtap
[gmx-users] Problem with reading AMBER trajectories Mark Abraham
[gmx-users] modification of LJ potential Zuzana Benkova
[gmx-users] Molecular dynamics with LEGO? Tsjerk Wassenaar
[gmx-users] Molecular dynamics with LEGO? jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Molecular dynamics with LEGO? Tsjerk Wassenaar
[gmx-users] (no subject) Raj K
[gmx-users] Insertion of chromium III ion into lipid bilayer Sathya
[gmx-users] Insertion of chromium III ion into lipid bilayer Mark Abraham
[gmx-users] Insertion of chromium III ion into lipid bilayer Justin Lemkul
[gmx-users] Re: Insertion of chromium III ion into lipid bilayer Sathya
[gmx-users] Re: Insertion of chromium III ion into lipid bilayer Justin Lemkul
[gmx-users] The box of umbrella sampling sunyeping
[gmx-users] The box of umbrella sampling Justin Lemkul
[gmx-users] Ligand breaking in to two MUSYOKA THOMMAS
[gmx-users] Entering ions Mohsen Ramezanpour
[gmx-users] Ligand breaking in to two Alan
[gmx-users] Entering ions Justin Lemkul
[gmx-users] Ligand breaking in to two Mark Abraham
[gmx-users] The box of umbrella sampling Justin Lemkul
[gmx-users] Entering ions Mohsen Ramezanpour
[gmx-users] Entering ions Justin Lemkul
[gmx-users] Entering ions Mohsen Ramezanpour
[gmx-users] CHARMM-GUI to GROMACS Zhi Yue
[gmx-users] CHARMM-GUI to GROMACS Justin Lemkul
[gmx-users] CHARMM-GUI to GROMACS Zhi Yue
[gmx-users] RE: Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] regarding charge group Sathish Kumar
[gmx-users] regarding charge group Mark Abraham
[gmx-users] Minimum distance between periodic images Nidhi Katyal
[gmx-users] Minimum distance between periodic images Tsjerk Wassenaar
[gmx-users] Regarding membrane(DMPC) simulations with fullerene Sathish Kumar
[gmx-users] Minimum distance between periodic images Nidhi Katyal
[gmx-users] a new GROMACS simulation tool Kevin Chen
[gmx-users] a new GROMACS simulation tool Michael Shirts
[gmx-users] Problems about the output force Qianqian Cao
[gmx-users] a new GROMACS simulation tool Kevin Chen
[gmx-users] Regarding membrane(DMPC) simulations with fullerene Justin Lemkul
[gmx-users] Conflicting atom names when using g_density Bin Liu
[gmx-users] Conflicting atom names when using g_density Justin Lemkul
[gmx-users] Re: [gmx-developers] v4.6.3: cmake-stage error at CMakeLists.txt:102 Nikolay Alemasov
[gmx-users] Energy minimizations taking really, really long? Nimmy McNimmerson
[gmx-users] Re: Energy minimizations taking really, really long? shika
[gmx-users] Box size increases in NPT Nilesh Dhumal
[gmx-users] Continuing runs from 4.5.4 in 4.6.3 rajat desikan
[gmx-users] a new GROMACS simulation tool Gloria Saracino
[gmx-users] Continuing runs from 4.5.4 in 4.6.3 Mark Abraham
[gmx-users] Box size increases in NPT Mark Abraham
[gmx-users] Box size increases in NPT Dr. Vitaly Chaban
[gmx-users] Box size increases in NPT Mark Abraham
[gmx-users] a new GROMACS simulation tool Thales Kronenberger
[gmx-users] TFE-water simulation Archana Sonawani-Jagtap
[gmx-users] Continuing runs from 4.5.4 in 4.6.3 rajat desikan
[gmx-users] Energy minimizations taking really, really long? Justin Lemkul
[gmx-users] TFE-water simulation Justin Lemkul
[gmx-users] a new GROMACS simulation tool Jeya vimalan
[gmx-users] Continuing runs from 4.5.4 in 4.6.3 Kevin Chen
[gmx-users] a new GROMACS simulation tool Mark Abraham
[gmx-users] a new GROMACS simulation tool Ehsan Sadeghi
[gmx-users] a new GROMACS simulation tool jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] a new GROMACS simulation tool Gabriele Lanaro
[gmx-users] pbc problem shahab shariati
[gmx-users] a new GROMACS simulation tool Ashutosh singh
[gmx-users] Re: a new GROMACS simulation tool Villarealed
[gmx-users] Re: a new GROMACS simulation tool houyang chen
[gmx-users] list Michelangelo Scordino
[gmx-users] list Justin Lemkul
Aw: RE: [gmx-users] Continuing runs from 4.5.4 in 4.6.3 lloyd riggs
[gmx-users] pbc problem jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] pbc problem Mark Abraham
[gmx-users] converting pdb of protein+ATP+water+ion into gromacs files Dina Mirijanian
[gmx-users] converting pdb of protein+ATP+water+ion into gromacs files Justin Lemkul
[gmx-users] converting pdb of protein+ATP+water+ion into gromacs files Dina Mirijanian
[gmx-users] Re: a new GROMACS simulation tool Kieu Thu Nguyen
[gmx-users] cant find certain atomtypes from atomtype database JuYeon
[gmx-users] pbc problem shahab shariati
[gmx-users] g_hbond and g_rdf in vacuum Santu Biswas
[gmx-users] Output pinning for mdrun Carsten Kutzner
[gmx-users] Gromos54a8 rajat desikan
[gmx-users] pbc problem Mark Abraham
[gmx-users] g_hbond and g_rdf in vacuum Mark Abraham
[gmx-users] cant find certain atomtypes from atomtype database Justin Lemkul
[gmx-users] Gromos54a8 Justin Lemkul
[gmx-users] Gromos54a8 rajat desikan
[gmx-users] Gromos54a8 Justin Lemkul
[gmx-users] Gromos54a8 rajat desikan
[gmx-users] Genion error felipe vasquez
[gmx-users] Genion error Justin Lemkul
[gmx-users] Genion error felipe vasquez
[gmx-users] Genion error Justin Lemkul
[gmx-users] Output pinning for mdrun Mark Abraham
[gmx-users] Output pinning for mdrun Carsten Kutzner
[gmx-users] pbc problem shahab shariati
[gmx-users] pbc problem Justin Lemkul
[gmx-users] nstcalclr bug? Andrea Spitaleri
[gmx-users] nstcalclr bug? jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] meaning of the parameters in gbsa.itp Corina Mo
[gmx-users] meaning of the parameters in gbsa.itp Justin Lemkul
[gmx-users] meaning of the parameters in gbsa.itp Coco Mo
[gmx-users] Output pinning for mdrun Szilárd Páll
[gmx-users] meaning of the parameters in gbsa.itp Justin Lemkul
[gmx-users] Output pinning for mdrun Mark Abraham
[gmx-users] nstcalclr bug? Mark Abraham
[gmx-users] Re: meaning of the parameters in gbsa.itp Corina Mo
[gmx-users] pbc problem Mark Abraham
[gmx-users] Re: meaning of the parameters in gbsa.itp Mark Abraham
[gmx-users] gmxdump segmentation fault Sarlo, Jeffrey S
[gmx-users] 2D umbrella sampling simulation mjyang
[gmx-users] TFE-water simulation Archana Sonawani-Jagtap
[gmx-users] nstcalclr bug? Andrea Spitaleri
[gmx-users] TFE-water simulation Justin Lemkul
[gmx-users] Re: a new GROMACS simulation tool sri2201
[gmx-users] Re: a new GROMACS simulation tool houyang chen
[gmx-users] 2D umbrella sampling simulation Christopher Neale
[gmx-users] RE: 2D umbrella sampling simulation mjyang
[gmx-users] Gromos54a8 Djurre de Jong-Bruinink
[gmx-users] Gromos54a8 rajat desikan
[gmx-users] Optimizing performance mac osx Tiago Gomes
[gmx-users] Wall potential for a membrane-simulation Marianne Schulte
[gmx-users] 2D umbrella sampling simulation Christopher Neale
[gmx-users] Optimizing performance mac osx Mark Abraham
[gmx-users] GPU-gromacs aixintiankong
[gmx-users] GPU-gromacs Carsten Kutzner
[gmx-users] energy drift - comparison of double and single precision Guillaume Chevrot
[gmx-users] Lie method for binding free energy calculations Sajad Ahrari
[gmx-users] Lie method for binding free energy calculations Justin Lemkul
[gmx-users] Lie method for binding free energy calculations Justin Lemkul
[gmx-users] Lie method for binding free energy calculations Justin Lemkul
[gmx-users] Lie method for binding free energy calculations Andrea Spitaleri
[gmx-users] energy drift - comparison of double and single precision Michael Shirts
[gmx-users] Problem with reading AMBER trajectories anu chandra
[gmx-users] Problem with reading AMBER trajectories anu chandra
[gmx-users] RE: 2D umbrella sampling simulation mjyang
[gmx-users] Problem with reading AMBER trajectories Mark Abraham
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 64 Santu Biswas
[gmx-users] two warnings in umbralla sampling step 6 sunyeping
[gmx-users] error in umbralla sampling step 6 sunyeping
[gmx-users] error in umbralla sampling step 6 Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 64 Mark Abraham
[gmx-users] Replica Exchange with Solute Tempering David Osguthorpe
[gmx-users] Replica Exchange with Solute Tempering Michael Shirts
[gmx-users] Replica Exchange with Solute Tempering David Osguthorpe
[gmx-users] Replica Exchange with Solute Tempering HANNIBAL LECTER
[gmx-users] RE:Requests lloyd riggs
[gmx-users] pbc problem shahab shariati
答复: [gmx-users] error in umbralla sampling step 6 Justin Lemkul
[gmx-users] pbc problem Justin Lemkul
[gmx-users] pbc problem shahab shariati
[gmx-users] mdrun cpt Pavan Ghatty
[gmx-users] pbc problem shahab shariati
[gmx-users] pbc problem Tsjerk Wassenaar
[gmx-users] error in umbralla sampling step 6 sunyeping
[gmx-users] mdrun cpt Justin Lemkul
[gmx-users] error in umbralla sampling step 6 Justin Lemkul
[gmx-users] pbc problem shahab shariati
[gmx-users] pbc problem Justin Lemkul
[gmx-users] pbc problem Mark Abraham
[gmx-users] *** Extended deadline *** CfP: 4th International Workshop on Model-driven Approaches for Simulation Engineering part of the Symposium on Theory of Modeling and Simulation (SCS SpringSim 2014) Daniele Gianni
[gmx-users] How To SOLVATE Hari Pandey
[gmx-users] How To SOLVATE Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 75 Santu Biswas
[gmx-users] Charges in vacuum simulation Richa Singh
[gmx-users] g_hbond and g_rdf in vacuum Justin Lemkul
[gmx-users] pdb2gmx conversion MUSYOKA THOMMAS
[gmx-users] pdb2gmx conversion Tsjerk Wassenaar
[gmx-users] Charges in vacuum simulation Dr. Vitaly Chaban
[gmx-users] Gromacs tutorials for binding free energy analysis Sajad Ahrari
[gmx-users] Gromacs tutorials for binding free energy analysis Justin Lemkul
[gmx-users] PLUMED2 official release Carlo Camilloni
[gmx-users] Suggestion for a project Asaf Farhi
[gmx-users] parmbsc0 force field kiana moghaddam
[gmx-users] mdrun cpt Pavan Ghatty
[gmx-users] mdrun cpt Mark Abraham
[gmx-users] parmbsc0 force field Justin Lemkul
[gmx-users] How can I increase maximum number of pulling step for energy minimization? Gwonchan Yoon
[gmx-users] mdrun cpt Pavan Ghatty
[gmx-users] Obtaining trajectory coordinates at all dt Xu Dong Huang
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 15 Hari Pandey
[gmx-users] mdrun cpt jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] mdrun cpt Pavan Ghatty
[gmx-users] mdrun cpt jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Failure in MD run without any error niloofar niknam
[gmx-users] Replica Exchange with Solute Tempering Andrew Ritchie
[gmx-users] Obtaining trajectory coordinates at all dt Mark Abraham
[gmx-users] Failure in MD run without any error Mark Abraham
[gmx-users] mdrun cpt Mark Abraham
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 15 Mark Abraham
[gmx-users] How can I increase maximum number of pulling step for energy minimization? Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 15 Hari Pandey
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 15 Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 15 Hari Pandey
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 15 Justin Lemkul
[gmx-users] mdrun cpt Pavan Ghatty
[gmx-users] lmc-stats Andrew S. Paluch
[gmx-users] lmc-stats Michael Shirts
[gmx-users] virtual sites Neha Gandhi
[gmx-users] mdrun cpt Mark Abraham
[gmx-users] virtual sites Justin Lemkul
[gmx-users] Constant-Force Pulling of Ubiquitin Weiwei Tao
[gmx-users] pbc problem shahab shariati
[gmx-users] Constant-Force Pulling of Ubiquitin Vivian
[gmx-users] pbc problem Mark Abraham
[gmx-users] Constant-Force Pulling of Ubiquitin XAvier Periole
[gmx-users] g_rotacf error Tiago Gomes
[gmx-users] virtual sites Roland Schulz
Aw: Re: [gmx-users] Constant-Force Pulling of Ubiquitin lloyd riggs
[gmx-users] hydrogen bond analysis larif sofiene
[gmx-users] pbc problem Justin Lemkul
[gmx-users] g_rotacf error Justin Lemkul
[gmx-users] hydrogen bond analysis Justin Lemkul
[gmx-users] Simulate partially hydrolized polyacrylamide in solutions qugm110 at 126.com
[gmx-users] RE: Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] RE: Gibbs Energy Calculation and charges Michael Shirts
[gmx-users] continuing the terminated simulation delara aghaie
[gmx-users] continuing the terminated simulation Ankita Naithani
[gmx-users] Re: periodic surface minimization escajarro
[gmx-users] Lysozime in Water Negar Parvizi
[gmx-users] Lysozime in Water jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] continuing the terminated simulation Pavan Ghatty
[gmx-users] single point calculation with gromacs fantasticqhl
[gmx-users] binding energy (score) of single trajectory frames Knapp Bernhard
[gmx-users] pbc off jwillcox at andrew.cmu.edu
[gmx-users] single point calculation with gromacs Justin Lemkul
[gmx-users] binding energy (score) of single trajectory frames Justin Lemkul
[gmx-users] pbc off Justin Lemkul
[gmx-users] SHAKE for water Guillaume Chevrot
[gmx-users] SHAKE for water Justin Lemkul
[gmx-users] SHAKE for water Guillaume Chevrot
[gmx-users] (no subject) Hari Pandey
[gmx-users] "editconf" displays incorrect mass of input, GROMACS version 4.5.4 Hari Pandey
[gmx-users] "editconf" displays incorrect mass of input, GROMACS version 4.5.4 Justin Lemkul
[gmx-users] SHAKE for water Justin Lemkul
[gmx-users] RE: Gibbs Energy Calculation and charges Dallas Warren
[gmx-users] RE: Gibbs Energy Calculation and charges Michael Shirts
[gmx-users] Re: single point calculation with gromacs fantasticqhl
[gmx-users] Re: single point calculation with gromacs fantasticqhl
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 91 Knapp Bernhard
[gmx-users] RNA simulation Hossein Lanjanian
[gmx-users] Re: single point calculation with gromacs Justin Lemkul
[gmx-users] RNA simulation Justin Lemkul
[gmx-users] cool down problem Riccardo Concu
[gmx-users] cool down problem Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 114, Issue 91 jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Grompp note Nilesh Dhumal
[gmx-users] Grompp note Justin Lemkul
[gmx-users] cool down problem Riccardo Concu
[gmx-users] Grompp note Nilesh Dhumal
[gmx-users] Grompp note Justin Lemkul
[gmx-users] No group in index file? Xu Dong Huang
[gmx-users] No group in index file? Justin Lemkul
[gmx-users] All-bonds vs. H-bonds using CHARMM36 rajat desikan
[gmx-users] problem vwith ethanol-water solution Ehsan Sadeghi
[gmx-users] problem vwith ethanol-water solution Riccardo Concu
[gmx-users] No group in index file? Xu Dong Huang
[gmx-users] No group in index file? Riccardo Concu
[gmx-users] No group in index file? Justin Lemkul
[gmx-users] No group in index file? Justin Lemkul
[gmx-users] problem vwith ethanol-water solution Justin Lemkul
[gmx-users] All-bonds vs. H-bonds using CHARMM36 Justin Lemkul
[gmx-users] No group in index file? Xu Dong Huang
[gmx-users] No group in index file? Justin Lemkul
[gmx-users] All-bonds vs. H-bonds using CHARMM36 rajat desikan
[gmx-users] No group in index file? Xu Dong Huang
[gmx-users] No group in index file? Justin Lemkul
[gmx-users] No group in index file? Xu Dong Huang
[gmx-users] No group in index file? Justin Lemkul

Last message date: Thu Oct 31 22:17:47 CET 2013
Archived on: Thu Nov 14 12:14:56 CET 2013

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