August 2008 Archives by date

Messages sorted by: [ thread ] [ subject ] [ author ]
More info on this list...

Starting: Fri Aug 1 00:56:59 CEST 2008
Ending: Sun Aug 31 23:37:47 CEST 2008
Messages: 620

[gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X) Roland Schulz
[gmx-users] analysizing the sam.edo script? xi zhao
[gmx-users] Tyrosine problems again chris.neale at utoronto.ca
[gmx-users] Tyrosine problems again chris.neale at utoronto.ca
[gmx-users] how to fix a position in the single eigenvector in essential dynamics sampling? xi zhao
[gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X) Carsten Kutzner
[gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X) Alan
[gmx-users] Re: gmx-users Digest, Vol 51, Issue 116 Alan
[gmx-users] amb2gmx for big systems Alan
[gmx-users] how to fix a position in the single eigenvector in essential dynamics sampling? Bert de Groot
[gmx-users] analysizing the sam.edo script? Bert de Groot
[gmx-users] Re: plotting the displacement of each C-alpha along first eigenvector having largest eigenvalue Bert de Groot
[gmx-users] dimerization problem Tsjerk Wassenaar
[gmx-users] Re: plotting the displacement of each C-alpha along first eigenvector having largest eigenvalue Tsjerk Wassenaar
[gmx-users] Testing (was: Tyrosine problems again) David van der Spoel
[gmx-users] Creating a new topology using OPLSAA Mike Wykes
[gmx-users] Re: Putting more than one peptide alkasrivastava at iitb.ac.in
[gmx-users] Re: Putting more than one peptide Justin A. Lemkul
[gmx-users] Testing Justin A. Lemkul
[gmx-users] Order parameters of lipid Justin A. Lemkul
[gmx-users] query about essential dynamics sangeeta kundu
[gmx-users] Order parameters of lipid Alan Dodd
[gmx-users] Order parameters of lipid Justin A. Lemkul
[gmx-users] Re: Putting more than one peptide Vitaly Chaban
[gmx-users] Testing chris.neale at utoronto.ca
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 5 minnale
[gmx-users] Testing David Chan
[gmx-users] Testing David van der Spoel
[gmx-users] Testing chris.neale at utoronto.ca
[gmx-users] Fwd: plotting the displacement of each C-alpha along first eigenvector having largest eigenvalue Tsjerk Wassenaar
[gmx-users] Testing (was: Tyrosine problems again) Roland Schulz
[gmx-users] Testing David van der Spoel
[gmx-users] Testing Roland Schulz
[gmx-users] Testing (was: Tyrosine problems again) dichan at ucalgary.ca
[gmx-users] dihedral potential OPLSAA force field David Huang
[gmx-users] dihedral potential OPLSAA force field (correction) David Huang
[gmx-users] Re: Putting more than one peptide Sheyore Omovie
[gmx-users] Testing (was: Tyrosine problems again) David van der Spoel
[gmx-users] g_velacc. Reading frame 165000 time 825.000 Killed Vitaly Chaban
[gmx-users] Fwd: membrane simulations with gromacs chris.neale at utoronto.ca
[gmx-users] AMOEBA in gromacs Grange Hermitage
[gmx-users] Normal Mode Analysis in Double-Precision Inon Sharony
[gmx-users] segmentation fault in g_anaeig Inon Sharony
[gmx-users] how to extend 1ns Unfolding simulation to 6ns ravi sharma
[gmx-users] how to extend 1ns Unfolding simulation to 6ns Justin A. Lemkul
[gmx-users] segmentation fault in g_anaeig Tsjerk Wassenaar
[gmx-users] Normal Mode Analysis in Double-Precision Ran Friedman
[gmx-users] Umbrella Sampling Alexandr Malafeev
[gmx-users] RE: Umbrella Sampling Vitaly Chaban
[gmx-users] segmentation fault in g_anaeig Inon Sharony
[gmx-users] RE: how to extend 1ns Unfolding simulation to 6ns Vitaly Chaban
[gmx-users] Normal Mode Analysis in Double-Precision Inon Sharony
[gmx-users] Please help: POPC membrane simulation mahesh kulharia
[gmx-users] Normal Mode Analysis in Double-Precision Ran Friedman
[gmx-users] Please help: POPC membrane simulation Justin A. Lemkul
[gmx-users] Please help: POPC membrane simulation Florian Haberl
[gmx-users] Normal Mode Analysis in Double-Precision Inon Sharony
[gmx-users] Re: Umbrella Sampling Alexandr Malafeev
[gmx-users] Normal Mode Analysis in Double-Precision Ran Friedman
[gmx-users] Normal Mode Analysis in Double-Precision Inon Sharony
[gmx-users] Normal Mode Analysis in Double-Precision Ran Friedman
[gmx-users] Normal Mode Analysis in Double-Precision Inon Sharony
[gmx-users] Normal Mode Analysis in Double-Precision Ran Friedman
[gmx-users] Force Distance Curve from .trr .xtc VENKATESH HARIHARAN
[gmx-users] Question about octahedral boxes Justin A. Lemkul
[gmx-users] Re: Question about octahedral boxes (solved) Justin A. Lemkul
[gmx-users] how long simulation takes to get stable when constrains is none in mdp file? wang kelvin
[gmx-users] parameters for protonated nitrogen Samuel Coulbourn Flores 花山
[gmx-users] g_velacc. Reading frame 165000 time 825.000 Killed David van der Spoel
[gmx-users] how long simulation takes to get stable when constrains is none in mdp file? David van der Spoel
[gmx-users] g_velacc. Reading frame 165000 time 825.000 Killed Vitaly Chaban
[gmx-users] Define proper set of topology parameters for new molecule in different FF. Andrey Frolov
[gmx-users] how long simulation takes to get stable when constrains is none in mdp file? Tsjerk Wassenaar
[gmx-users] table force-field Alexandr Malafeev
[gmx-users] table force-field Justin A. Lemkul
[gmx-users] how long simulation takes to get stable when constrains is none in mdp file? wang kelvin
[gmx-users] table force-field Alexandr Malafeev
[gmx-users] table force-field Justin A. Lemkul
[gmx-users] table force-field Alexandr Malafeev
[gmx-users] table force-field Justin A. Lemkul
[gmx-users] table force-field Alexandr Malafeev
[gmx-users] membrane with OPLS force field Rebeca García Fandiño
[gmx-users] membrane with OPLS force field Justin A. Lemkul
[gmx-users] some questions about gmx_density.c beibei
[gmx-users] RE: Define proper set of topology parameters for new molecule in different FF. Vitaly Chaban
[gmx-users] RE: how long simulation takes to get stable when constrains is none in mdp file? Vitaly Chaban
[gmx-users] membrane with OPLS force field Chris Neale
[gmx-users] membrane with OPLS force field Rebeca García Fandiño
[gmx-users] some questions about gmx_density.c Yang Ye
[gmx-users] membrane with OPLS force field Chris Neale
[gmx-users] force feield paremeters for magnesium Mahnam
[gmx-users] charge density Sunjoo Lee
[gmx-users] force feield paremeters for magnesium Justin A. Lemkul
[gmx-users] RE: Define proper set of topology parameters for new molecule in different FF. Andrey Frolov
[gmx-users] RE: Define proper set of topology parameters for new molecule in different FF. Justin A. Lemkul
[gmx-users] how to fix the COM of group in the pull. xi zhao
[gmx-users] A fix to eigio.c ? eladp at elaine.tau.ac.il
[gmx-users] membrane with OPLS force field Volker Wirth
[gmx-users] RE: how to fix the COM of group in the pull. Vitaly Chaban
[gmx-users] how to fix the center of mass of the protein in the pull simulation xi zhao
[gmx-users] RE[4]: Define proper set of topology parameters for new molecule in different FF. Vitaly Chaban
[gmx-users] membrane with OPLS force field Justin A. Lemkul
[gmx-users] Some Issues on Substrates/PBC Michael Hirtz
[gmx-users] membrane with OPLS force field Volker Wirth
[gmx-users] Some Issues on Substrates/PBC André Farias de Moura
[gmx-users] Some Issues on Substrates/PBC Justin A. Lemkul
[gmx-users] membrane with OPLS force field Justin A. Lemkul
[gmx-users] peptide translation priyanka srivastava
[gmx-users] Determining temperature from velocities Andy Shelley
[gmx-users] remove center of mass motion M. Emal Alekozai
[gmx-users] top file definitions_1 rosip at qb.ffyb.uba.ar
[gmx-users] top file definitions_1 Justin A. Lemkul
[gmx-users] gromos function type assigned by grompp Romelia Salomon
[gmx-users] remove center of mass motion Justin A. Lemkul
[gmx-users] Run test in parallel ikedaike
[gmx-users] nature of gromacs / gcc-4.x problem chris.neale at utoronto.ca
[gmx-users] Run test in parallel Yang Ye
[gmx-users] Run test in parallel ikedaike
[gmx-users] Run test in parallel Yang Ye
[gmx-users] Run test in parallel ikedaike
[gmx-users] nature of gromacs / gcc-4.x problem David van der Spoel
[gmx-users] single-precision *.tpr data after a double-precision run Inon Sharony
[gmx-users] single-precision *.tpr data after a double-precision run Ran Friedman
[gmx-users] g_covar with correlation matrix Ran Friedman
[gmx-users] Some Issues on Substrates/PBC Michael Hirtz
[gmx-users] Some Issues on Substrates/PBC Michael Hirtz
[gmx-users] single-precision *.tpr data after a double-precision run Inon Sharony
[gmx-users] Some Issues on Substrates/PBC Justin A. Lemkul
[gmx-users] ACE patch in FFG43a1 priyanka srivastava
[gmx-users] single-precision *.tpr data after a double-precision run Ran Friedman
[gmx-users] single-precision *.tpr data after a double-precision run Inon Sharony
[gmx-users] single-precision *.tpr data after a double-precision run Ran Friedman
[gmx-users] single-precision *.tpr data after a double-precision run David Osguthorpe
[gmx-users] nature of gromacs / gcc-4.x problem chris.neale at utoronto.ca
[gmx-users] error comm-grps=Protein SOL M. Emal Alekozai
[gmx-users] error comm-grps=Protein SOL Justin A. Lemkul
[gmx-users] gromos function type assigned by grompp Justin A. Lemkul
[gmx-users] simulating with air Andy Shelley
[gmx-users] simulating with air Justin A. Lemkul
[gmx-users] error comm-grps=Protein SOL M. Emal Alekozai
[gmx-users] gromos function type assigned by grompp Romelia Salomon
[gmx-users] error comm-grps=Protein SOL Justin A. Lemkul
[gmx-users] gromos function type assigned by grompp Justin A. Lemkul
[gmx-users] gromos function type assigned by grompp Romelia Salomon
[gmx-users] gromos function type assigned by grompp Justin A. Lemkul
[gmx-users] gromos function type assigned by grompp Romelia Salomon
[gmx-users] regarding grompp warning prasun kumar
[gmx-users] ACE patch in FFG43a1 David van der Spoel
[gmx-users] grompp and box size prasun kumar
[gmx-users] regarding grompp warning Justin A. Lemkul
[gmx-users] grompp and box size Justin A. Lemkul
[gmx-users] RE: simulating with air Vitaly Chaban
[gmx-users] RE: grompp and box size Vitaly Chaban
[gmx-users] Problems with parallelisation of GROMACS on a Mac Pro (OS X) Steffen Wolf
[gmx-users] Re: CHARMM FF Roland Schulz
[gmx-users] RE: grompp and box size Tsjerk Wassenaar
[gmx-users] RE: grompp and box size Vitaly Chaban
[gmx-users] RMSD between jayant james
[gmx-users] RMSD between David van der Spoel
[gmx-users] AMBER and gromacs atoms renaming Ragnarok sdf
[gmx-users] AMBER and gromacs atoms renaming Shay Amram
[gmx-users] AMBER and gromacs atoms renaming Justin A. Lemkul
[gmx-users] AMBER and gromacs atoms renaming Tsjerk Wassenaar
[gmx-users] PROBLEM : rdf O-H of water from tutorial niharendu choudhury
[gmx-users] PROBLEM : rdf O-H of water from tutorial David van der Spoel
[gmx-users] rdf O-H of water from tutorial Vitaly Chaban
[gmx-users] Residue specific secondary structure analysis Biswaranjan Meher
[gmx-users] Residue specific secondary structure analysis Justin A. Lemkul
[gmx-users] Pressure coupling Matteus Lindgren
[gmx-users] AFM pulling: after bond-breakage force does not drop to zero Thomas Schlesier
[gmx-users] AFM pulling: after bond-breakage force does not drop to zero Thomas Schlesier
[gmx-users] pdb2gmx -inter automatised ? Christian Fufezan
[gmx-users] translation priyanka srivastava
[gmx-users] pdb2gmx -inter automatised ? Justin A. Lemkul
[gmx-users] translation Justin A. Lemkul
[gmx-users] translation priyanka srivastava
[gmx-users] translation Justin A. Lemkul
[gmx-users] translation priyanka srivastava
[gmx-users] ensuring that compilation used gcc 3.x Chris Neale
[gmx-users] re: ensuring that compilation used gcc 3.x David Chan
[gmx-users] ensuring that compilation used gcc 3.x Chris Neale
[gmx-users] Error in pdb2gmx vivek sharma
[gmx-users] Error in pdb2gmx David van der Spoel
[gmx-users] requested for GROMACS package shiny chandy
[gmx-users] requested for GROMACS package Justin A. Lemkul
[gmx-users] Error in pdb2gmx vivek sharma
[gmx-users] Error in pdb2gmx David van der Spoel
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens vivek sharma
[gmx-users] ASP-LIG Interaction Energy : MDRUN nahren manuel
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens David van der Spoel
[gmx-users] Error in pdb2gmx vivek sharma
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens Justin A. Lemkul
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens vivek sharma
[gmx-users] Error in pdb2gmx Justin A. Lemkul
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens Per Larsson
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens nahren manuel
[gmx-users] ASP-LIG Interaction Energy : MDRUN Justin A. Lemkul
[gmx-users] pdb2gmx -inter automatised ? Christian Fufezan
[gmx-users] pdb2gmx -inter automatised ? Tsjerk Wassenaar
[gmx-users] Re: requested for GROMACS package Vitaly Chaban
[gmx-users] Error in pdb2gmx Tsjerk Wassenaar
[gmx-users] one component plasma simulations (OCP) Argyrios Karatrantos
[gmx-users] one component plasma simulations (OCP) David van der Spoel
[gmx-users] gmx does not recognize HIE as protein Rebeca García Fandiño
[gmx-users] gmx does not recognize HIE as protein Tsjerk Wassenaar
[gmx-users] debian packages from CVS versions Martin Höfling
[gmx-users] error: 1 particles communicated to PME node 3 (...) Rebeca García Fandiño
[gmx-users] error: 1 particles communicated to PME node 3 (...) Justin A. Lemkul
[gmx-users] Force Field Parameters Nitrogen and Oxygen Andy Shelley
[gmx-users] OCP simulations Argyrios Karatrantos
[gmx-users] Force Field Parameters Nitrogen and Oxygen Justin A. Lemkul
[gmx-users] Re: requested for GROMACS package Justin A. Lemkul
[gmx-users] A bug of trjconv for force output? LuLanyuan
[gmx-users] colour of the molecules hhhh huan
[gmx-users] Error in pdb2gmx vivek sharma
[gmx-users] Error in pdb2gmx Tsjerk Wassenaar
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens vivek sharma
[gmx-users] Error in pdb2gmx Tsjerk Wassenaar
[gmx-users] colour of the molecules Florian Haberl
[gmx-users] Re: Force Field Parameters Nitrogen and Oxygen Vitaly Chaban
[gmx-users] Re: simulating with air Vitaly Chaban
[gmx-users] A bug of trjconv for force output? Berk Hess
[gmx-users] Re: colour of the molecules Vitaly Chaban
[gmx-users] mistake!! sarbani chattopadhyay
[gmx-users] Problems extending a calculation (in steps and Benchmark) Rebeca García Fandiño
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens vivek sharma
[gmx-users] Re: categorization Vitaly Chaban
[gmx-users] Re: Energy minimization output alkasrivastava at iitb.ac.in
[gmx-users] mistake!! Justin A. Lemkul
[gmx-users] colour of the molecules Justin A. Lemkul
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens Justin A. Lemkul
[gmx-users] Re: Energy minimization output Kukol, Andreas
[gmx-users] Re: Energy minimization output Justin A. Lemkul
[gmx-users] Problems extending a calculation (in steps and Benchmark) Justin A. Lemkul
[gmx-users] Re: categorization Justin A. Lemkul
[gmx-users] invalid number of nodes Rebeca García Fandiño
[gmx-users] invalid number of nodes Carsten Kutzner
[gmx-users] invalid number of nodes Berk Hess
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens vivek sharma
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens Justin A. Lemkul
[gmx-users] error: 1 particles communicated to PME node 3 (...) Berk Hess
[gmx-users] invalid number of nodes Rebeca García Fandiño
[gmx-users] CHARMM FF Roland Schulz
[gmx-users] invalid number of nodes Berk Hess
[gmx-users] invalid number of nodes Carsten Kutzner
[gmx-users] invalid number of nodes Berk Hess
[gmx-users] colour of the molecules hhhh huan
[gmx-users] colour of the molecules Justin A. Lemkul
[gmx-users] more than one drug in lipid? serdar durdagi
[gmx-users] more than one drug in lipid? Justin A. Lemkul
[gmx-users] Dielectric constant avinash kumar
[gmx-users] about size of group of monomers vs time Rogelio Hernández
[gmx-users] Re: simulating with air Andy Shelley
[gmx-users] Re: Re: colour of the molecules Vitaly Chaban
[gmx-users] Re: simulating with air Vitaly Chaban
[gmx-users] Re: simulating with air Andy Shelley
[gmx-users] Re: simulating with air Vitaly Chaban
[gmx-users] Re: about size of group of monomers vs time Vitaly Chaban
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] AFM pulling rate Malin Bergenstråhle
[gmx-users] not running on higher no of nodes Anupam Nath Jha
[gmx-users] about size of group of monomers vs time Ran Friedman
[gmx-users] Cluster Size Distribution Alif M Latif
[gmx-users] Cluster Size Distribution Ran Friedman
[gmx-users] AFM pulling rate Berk Hess
[gmx-users] Error in pdb2gmx.....Atom CE2 not found in residue PHE270 while adding hydrogens Justin A. Lemkul
[gmx-users] tfe Justin A. Lemkul
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] Dielectric constant Berk Hess
[gmx-users] water tip3p Alan
[gmx-users] tfe Justin A. Lemkul
[gmx-users] flexible organic solvents Sascha Rehm
[gmx-users] [ atomtypes ] are not case sensitive? Alan
[gmx-users] flexible organic solvents Kukol, Andreas
[gmx-users] problems with PBC in editconf Rebeca García Fandiño
[gmx-users] problems with PBC in editconf Justin A. Lemkul
[gmx-users] LINCS warning serdar durdagi
[gmx-users] addition of all hydrogens in pdb2gmx sridhar acharya
[gmx-users] about size of group of monomers vs time Rogelio Hernández
[gmx-users] LINCS warning Justin A. Lemkul
[gmx-users] addition of all hydrogens in pdb2gmx Tsjerk Wassenaar
[gmx-users] Dielectric constant avinash kumar
[gmx-users] Empty trr file !!?? ranqi zhu
[gmx-users] Empty trr file !!?? Justin A. Lemkul
[gmx-users] Re: Empty trr file Vitaly Chaban
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 61 Vitaly Chaban
[gmx-users] problem with parallelization on a dual quad-core machine Hongxian He
[gmx-users] Imposing distance restraints between two residues plmallip at mail.uh.edu
[gmx-users] Imposing distance restraints between two residues plmallip at mail.uh.edu
[gmx-users] Imposing distance restraints between two residues Justin A. Lemkul
[gmx-users] New Gromacs-CPMD QMMM webpage Pradip Biswas
[gmx-users] Imposing distance restraints between two plmallip at mail.uh.edu
[gmx-users] Imposing distance restraints between two Grange Hermitage
[gmx-users] Dielectric constant Berk Hess
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] tfe Justin A. Lemkul
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] do_dssp minnale
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] do_dssp minnale
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] do_dssp Nuno Azoia
[gmx-users] all-bonds option serdar durdagi
[gmx-users] Position restraints on a pentamer plmallip at mail.uh.edu
[gmx-users] Position restraints on a pentamer plmallip at mail.uh.edu
[gmx-users] Position restraints on a pentamer Justin A. Lemkul
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] topology for Amyloid beta peptide ffavela at fis.cinvestav.mx
[gmx-users] G_RMS for different simulations Ricardo Soares
[gmx-users] G_RMS for different simulations Ricardo Soares
[gmx-users] AW: all-bonds option serdar durdagi
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] problem with protein secondary structure analysis minnale
[gmx-users] problem with protein secondary structure analysis Justin A. Lemkul
[gmx-users] tfe Justin A. Lemkul
[gmx-users] about how to set the environment variable beibei
[gmx-users] about how to set the environment variable Tsjerk Wassenaar
[gmx-users] problem with protein secondary structure analysis minnale
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] problem with protein secondary structure analysis Tsjerk Wassenaar
[gmx-users] problem with protein secondary structure analysis minnale
[gmx-users] problem with protein secondary structure analysis minnale
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] problem with protein secondary structure analysis Shay Amram
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] tfe Justin A. Lemkul
[gmx-users] problem with protein secondary structure analysis Justin A. Lemkul
[gmx-users] problem with protein secondary structure analysis minnale
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] XTC error hhhh huan
[gmx-users] Error in trjconv M.Parthiban
[gmx-users] XTC error David van der Spoel
[gmx-users] quantum chemistry to gromacs topology approaches Grange Hermitage
[gmx-users] generating conf.gro Vitaly Chaban
[gmx-users] Error in trjconv Tsjerk Wassenaar
[gmx-users] generating conf.gro Tsjerk Wassenaar
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] temperature coupling for complex+ligand+water+ions Alan
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] catastrophic error: "timer not defined" DimitryASuplatov
[gmx-users] temperature coupling for complex+ligand+water+ions Justin A. Lemkul
[gmx-users] catastrophic error: "timer not defined" Berk Hess
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] tfe Justin A. Lemkul
[gmx-users] Out of office AutoReply charloteaux.b
[gmx-users] [ atomtypes ] are not case sensitive? Berk Hess
[gmx-users] CHARMM FF Nicolas Sapay
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 66 minnale
[gmx-users] protein/dmso simulation prasun kumar
[gmx-users] generating conf.gro Vitaly Chaban
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 66 Justin A. Lemkul
[gmx-users] protein/dmso simulation Justin A. Lemkul
[gmx-users] charge density Sunjoo Lee
[gmx-users] Re:Error in trjconv M.Parthiban
[gmx-users] protein/dmso simulation Bhanu
[gmx-users] dmso/peptide simulation prasun kumar
[gmx-users] Re:Error in trjconv Tsjerk Wassenaar
[gmx-users] Re: protein/dmso simulation Vitaly Chaban
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 66 Tsjerk Wassenaar
[gmx-users] charmm and oplsaa simulation results don't match sarbani chattopadhyay
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 77 M.Parthiban
[gmx-users] Error in trjconv M.Parthiban
[gmx-users] dmso/peptide simulation prasun kumar
[gmx-users] dmso/peptide simulation Justin A. Lemkul
[gmx-users] Re: temperature coupling for complex+ligand+water+ions Alan
[Fwd: Re: [gmx-users]build topology file for a molecule define with new residues] cilpa at users.csc.fi
[gmx-users] Error in trjconv Tsjerk Wassenaar
[Fwd: Re: [gmx-users]build topology file for a molecule define with new residues] Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 78 Vitaly Chaban
[gmx-users] RE: [ atomtypes ] are not case sensitive? Alan
[gmx-users] dmso/peptide simulation Anil Kumar
[gmx-users] Re: temperature coupling for complex+ligand+water+ions Justin A. Lemkul
[gmx-users] RE: [ atomtypes ] are not case sensitive? Berk Hess
[Fwd: Re: [gmx-users]build topology file for a molecule define with new residues] cilpa at users.csc.fi
[gmx-users] charmm and oplsaa simulation results don't match Chris Neale
FW: [gmx-users] charmm and oplsaa simulation results don't match Berk Hess
FW: [gmx-users] charmm and oplsaa simulation results don't match sarbani chattopadhyay
[gmx-users] Questions about brownian/langevin dynamics of bead-spring polymers Suman Chakrabarty
[gmx-users] Help with grompp with amber99 forcefield Ragnarok sdf
[gmx-users] charmm and oplsaa simulation results don't match Chris Neale
[gmx-users] Help with grompp with amber99 forcefield Justin A. Lemkul
[gmx-users] Using Morse potentials with ENCAD force field Andy Shelley
[gmx-users] REMD trjcat -demux problem Di Pan
[gmx-users] tfe.itp shahrbanoo karbalaee
[gmx-users] REMD trjcat -demux problem David van der Spoel
[gmx-users] Using Morse potentials with ENCAD force field David van der Spoel
[gmx-users] flexible organic solvents patrick fuchs
[gmx-users] tfe.itp Justin A. Lemkul
[gmx-users] FFTW & Gromacs installation on AIX 5.3 Senthil Kumar M
[gmx-users] FFTW & Gromacs installation on AIX 5.3 Justin A. Lemkul
[gmx-users] MDRUN with MPIRUN vivek sharma
[gmx-users] New Gromacs-CPMD QMMM webpage vidhya sankar
[gmx-users] FFTW & Gromacs installation on AIX 5.3 Dimitris Dellis
[gmx-users] FFTW & Gromacs installation on AIX 5.3 chris.neale at utoronto.ca
[gmx-users] MDRUN with MPIRUN Kukol, Andreas
[gmx-users] MDRUN with MPIRUN vivek sharma
[gmx-users] rb1 test failed after recompiling gromacs 3.3.2 Nicolas Sapay
[gmx-users] Using Morse potentials with ENCAD force field Andy Shelley
[gmx-users] AFM and g_wham xi zhao
[gmx-users] Simulations backward in time. Sumanth Jamadagni
[gmx-users] tfe.itp shahrbanoo karbalaee
[gmx-users] pdb file ??? Chih-Ying Lin
[gmx-users] The WARNING Chih-Ying Lin
[gmx-users] The WARNING David van der Spoel
[gmx-users] Simulations backward in time. David van der Spoel
[gmx-users] call for help 曹臻
[gmx-users] Re: tfe.itp Vitaly Chaban
[gmx-users] RE: [ atomtypes ] are not case sensitive? Alan
[gmx-users] Re: The WARNING Vitaly Chaban
[gmx-users] pdb file ??? Tsjerk Wassenaar
[gmx-users] Re: The WARNING Tsjerk Wassenaar
[gmx-users] Re: Simulations backward in time Vitaly Chaban
[gmx-users] Re: The WARNING Vitaly Chaban
[gmx-users] Re: Simulations backward in time David van der Spoel
[gmx-users] tfe shahrbanoo karbalaee
[gmx-users] tfe Justin A. Lemkul
[gmx-users] simulation problems baloilgiullare
[gmx-users] HELP::Running Gromacs in parellel vivek sharma
[gmx-users] Re: Using Morse potentials with ENCAD force field Vitaly Chaban
[gmx-users] Re: Simulations backward in time Jochen Hub
[gmx-users] Re: New Gromacs-CPMD QMMM webpage Vitaly Chaban
[gmx-users] HELP::Running Gromacs in parellel Justin A. Lemkul
[gmx-users] Visualizing gromacs result vivek sharma
[gmx-users] Re: Simulations backward in time Vitaly Chaban
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 89 Vitaly Chaban
[gmx-users] Re: Simulations backward in time Vitaly Chaban
FW: [gmx-users] Re: Simulations backward in time Berk Hess
[gmx-users] Re: Simulations backward in time Vitaly Chaban
[gmx-users] simulations backward in time Sumanth Jamadagni
[gmx-users] New Gromacs-CPMD QMMM webpage Pradip Biswas
[gmx-users] [Fwd: WARNING: Found more than 12 triclinic correction vectors, ignoring some.] Justin A. Lemkul
[gmx-users] Visualizing gromacs result Jochen Hub
[gmx-users] simulations backward in time Jussi Lehtola
[gmx-users] regarding 2002 post showing protein unfolding with long timesteps chris.neale at utoronto.ca
[gmx-users] Re: Using Morse potentials with ENCAD force field Vitaly Chaban
[gmx-users] tfe and gromos9653a shahrbanoo karbalaee
[gmx-users] cgnr Chih-Ying Lin
[gmx-users] cgnr LuLanyuan
[gmx-users] Salt molecule - ion bond Chih-Ying Lin
[gmx-users] regarding 2002 post showing protein unfolding with long timesteps David van der Spoel
[gmx-users] tfe and gromos9653a Justin A. Lemkul
[gmx-users] Re: Salt molecule - ion bond Vitaly Chaban
[gmx-users] Salt molecule - ion bond Justin A. Lemkul
[gmx-users] rb1 test failed after recompiling gromacs 3.3.2 Nicolas Sapay
[gmx-users] rb1 test failed after recompiling gromacs 3.3.2 Justin A. Lemkul
[gmx-users] The WARNING Chih-Ying Lin
[gmx-users] Re: The WARNING Tsjerk Wassenaar
[gmx-users] rb1 test failed after recompiling gromacs 3.3.2 Nicolas Sapay
[gmx-users] How to display simulation box in VMD? Suman Chakrabarty
[gmx-users] Vacuum Simulation Alanine Dipeptide =>minimisation: ERROR "No default Ryckaert-Bell. types" M. Emal Alekozai
[gmx-users] Re: The WARNING Vitaly Chaban
[gmx-users] How to display simulation box in VMD? Nicolas Sapay
[gmx-users] g_rotacf rams rams
[gmx-users] Vacuum Simulation Alanine Dipeptide =>minimisation: ERROR "No default Ryckaert-Bell. types" Chris Neale
[gmx-users] Help - No default Bond types dna Ragnarok sdf
[gmx-users] pull.pdo and AFM force xi zhao
[gmx-users] Vacuum Simulation Alanine Dipeptide =>minimisation: ERROR "No default Ryckaert-Bell. types" M. Emal Alekozai
[gmx-users] Vacuum Simulation of Alanine Dipeptide =>production run M. Emal Alekozai
[gmx-users] Error while running gromacs in parellel vivek sharma
[gmx-users] Help - No default Bond types dna Justin A. Lemkul
[gmx-users] groups to write to trr Vitaly Chaban
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 96 Ragnarok sdf
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 96 Justin A. Lemkul
[gmx-users] groups to write to trr Shay Amram
[gmx-users] groups to write to trr Justin A. Lemkul
[gmx-users] g_sgangle Chih-Ying Lin
[gmx-users] g_angle , g_bond distribution Chih-Ying Lin
[gmx-users] g_energy Chih-Ying Lin
[gmx-users] g_sgangle Justin A. Lemkul
[gmx-users] g_energy Justin A. Lemkul
[gmx-users] groups to write to trr Vitaly Chaban
[gmx-users] Re: groups to write to trr Vitaly Chaban
[gmx-users] g_rotacf rams rams
[gmx-users] Re: groups to write to trr Justin A. Lemkul
[gmx-users] Re: groups to write to trr Tsjerk Wassenaar
[gmx-users] #include "ffG45a3.itp" Chih-Ying Lin
[gmx-users] #include "ffG45a3.itp" David van der Spoel
[gmx-users] QMMM ha salem
[gmx-users] #include "ffG45a3.itp" Chih-Ying Lin
[gmx-users] #include "ffG45a3.itp" Justin A. Lemkul
[gmx-users] Mailman CGI error!!! The Mailman CGI wrapper encountered a fatal error. This entry is being stored in your syslog: Group mismatch error. Mailman expected the CGI wrapper script to be executed as group "nobody", but the system's web server executed the CGI script as group "apache". Try tweaking the web server to run the script as group "nobody", or re-run configure, providing the command line option `--with-cgi-gid=apache'. Brian Wengerter
[gmx-users] Re: Using Morse potentials with ENCAD force field Andy Shelley
[gmx-users] g_hbond output analysis parthiban at ncbs.res.in
[gmx-users] g_hbond output analysis Florian Haberl
[gmx-users] Re: Using Morse potentials with ENCAD force field Vitaly Chaban
[gmx-users] heat_capacity_&_viscosity Sang-Min Park
[gmx-users] Genion failing in parallel runs. Bhanu
[gmx-users] Choose groups for force output Matteus Lindgren
[gmx-users] Genion failing in parallel runs. Justin A. Lemkul
[gmx-users] Genion failing in parallel runs. Florian Haberl
[gmx-users] Re:g_mindist option alkasrivastava at iitb.ac.in
[gmx-users] Re:g_mindist option Justin A. Lemkul
[gmx-users] Re[2]: Using Morse potentials with ENCAD force field Vitaly Chaban
[gmx-users] Re[2]: Using Morse potentials with ENCAD force field Justin A. Lemkul
[gmx-users] Corrupt TRR file -- skipping a bad frame? Matt Wyczalkowski
[gmx-users] The molecular structure Chih-Ying Lin
[gmx-users] The molecular structure Justin A. Lemkul
[gmx-users] Corrupt TRR file -- skipping a bad frame? Justin A. Lemkul
[gmx-users] g_hbond output analysis parthiban at ncbs.res.in
[gmx-users] How to use g_energy after parellal mdrun vivek sharma
[gmx-users] ffg53a5 shahrbanoo karbalaee
[gmx-users] trjconv error parthiban at ncbs.res.in
[gmx-users] g_hbond output analysis David van der Spoel
[gmx-users] Re: Re:Re:g_mindist option alkasrivastava at iitb.ac.in
[gmx-users] Re: Re:Re:g_mindist option Tsjerk Wassenaar
[gmx-users] trjconv error Tsjerk Wassenaar
[gmx-users] ffg53a5 Tsjerk Wassenaar
[gmx-users] Corrupt TRR file -- skipping a bad frame? Tsjerk Wassenaar
[gmx-users] G_SDF if reference atoms are in different residues Hawtin R.
[gmx-users] when gen_vel should be "no" sarbani chattopadhyay
[gmx-users] Re: Help Justin A. Lemkul
[gmx-users] when gen_vel should be "no" Justin A. Lemkul
[gmx-users] Error with LINC warning vivek sharma
[gmx-users] ffg53a5 Justin A. Lemkul
[gmx-users] Error with LINC warning Justin A. Lemkul
[gmx-users] trjconv error parthiban at ncbs.res.in
[gmx-users] Re: Help Justin A. Lemkul
[gmx-users] trjconv error Tsjerk Wassenaar
[gmx-users] when gen_vel should be "no" Florian Dommert
[gmx-users] error ffg53a5 shahrbanoo karbalaee
[gmx-users] error ffg53a5 Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 97 Ragnarok sdf
[gmx-users] RE: g_mindist option van Bemmelen
[gmx-users] error ffg53a shahrbanoo karbalaee
[gmx-users] error ffg53a Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 97 Justin A. Lemkul
[gmx-users] when gen_vel should be "no" Jochen Hub
[gmx-users] How to use g_energy after parellal mdrun Jochen Hub
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 97 Ragnarok sdf
[gmx-users] error ffg53a and thanks shahrbanoo karbalaee
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 97 Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 97 (Justin A. Lemkul) Ragnarok sdf
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 97 (Justin A. Lemkul) Justin A. Lemkul
[gmx-users] Keeping portions of a protein fixed during energy minimization and MD simulations shyamala iyer
[gmx-users] Keeping portions of a protein fixed during energy minimization and MD simulations Justin A. Lemkul
[gmx-users] Re: trjconv error parthiban at ncbs.res.in
[gmx-users] How to use g_energy after parellal mdrun vivek sharma
[gmx-users] Differences in version 3.0 and 3.3 Cheong Wee Loong, Daniel
[gmx-users] Warnings while grompp_d vivek sharma
[gmx-users] Re: trjconv error Tsjerk Wassenaar
[gmx-users] Warnings while grompp_d Jochen Hub
[gmx-users] How to use g_energy after parellal mdrun Jochen Hub
[gmx-users] Corrupt TRR file -- skipping a bad frame? Alan Dodd
[gmx-users] problems creating mixed solvent systems Ted Fischer
[gmx-users] M*tif installation Ross KK Leung
[gmx-users] M*tif installation Justin A. Lemkul
[gmx-users] problems creating mixed solvent systems Justin A. Lemkul
[gmx-users] M*tif installation Ross KK Leung
[gmx-users] M*tif installation Justin A. Lemkul
[gmx-users] M*tif installation Florian Haberl
[gmx-users] M*tif installation Tsjerk Wassenaar
[gmx-users] Re: M*tif installation Vitaly Chaban
[gmx-users] compare 3.3.3 vs 3.99.4 (bit long) spitaleri.andrea at hsr.it
[gmx-users] Disappear my solution Morteza Khabiri
[gmx-users] g_hbond + invalid command line argument -g minnale
[gmx-users] g_hbond + invalid command line argument -g Justin A. Lemkul
[gmx-users] Disappear my solution Justin A. Lemkul
[gmx-users] g_hbond + invalid command line argument -g minnale
[gmx-users] g_hbond + invalid command line argument -g minnale
[gmx-users] g_hbond + invalid command line argument -g Justin A. Lemkul
[gmx-users] Disappear my solution Morteza Khabiri
[gmx-users] M*tif installation Suman Chakrabarty
[gmx-users] Disappear my solution Justin A. Lemkul
[gmx-users] LJ question Anthony Cruz
[gmx-users] Disappear my solution Morteza Khabiri
[gmx-users] LJ question David van der Spoel
[gmx-users] (no subject) Anjelika Gasilina
[gmx-users] Disappear my solution Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 109 Ragnarok sdf
[gmx-users] LJ question Anthony Cruz
[gmx-users] mdrun failing with error message "reading tpx file (em.tpr) version 40 with version 31 program" Anjelika Gasilina
[gmx-users] LJ question David van der Spoel
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 109 Justin A. Lemkul
[gmx-users] Disappear my solution Morteza Khabiri
[gmx-users] Disappear my solution Justin A. Lemkul
[gmx-users] g_msd ram ram
[gmx-users] g_hbond + invalid command line argument -g minnale
[gmx-users] a question about the content in atm-pair.out file Cao, Yang
[gmx-users] about connections ravi sharma
[gmx-users] (no subject) Tsjerk Wassenaar
[gmx-users] g_hbond + invalid command line argument -g David van der Spoel
[gmx-users] problems creating mixed solvent systems Ted Fischer
[gmx-users] g_msd Xavier Periole
[gmx-users] FENE potential (Finitely extensible Nonlinear elastic model) avinash kumar
[gmx-users] FENE potential (Finitely extensible Nonlinear elastic model) David van der Spoel
[gmx-users] how to define small in RMSD Ross KK Leung
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 118 minnale
[gmx-users] a question about the content in atm-pair.out file Shay Amram
[gmx-users] Re: gmx-users Digest, Vol 52, Issue 118 Justin A. Lemkul
[gmx-users] NPT restarts without .edr, can the simulations be used anyway? Matteus Lindgren
[gmx-users] Re: g_msd Vitaly Chaban
[gmx-users] Different results with and without constraints for pr coupling. A.Rzepiela
[gmx-users] genbox and triclinic boxes. Problem an workaround. Jochen Hub
[gmx-users] G_SDF if reference atoms are in different residues chris.neale at utoronto.ca
[gmx-users] Differences in version 3.0 and 3.3 chris.neale at utoronto.ca
[gmx-users] Different results with and without constraints for pr coupling. David van der Spoel
[gmx-users] using gromacs for protein site-mutagenesis study Ross KK Leung
[gmx-users] using gromacs for protein site-mutagenesis study Justin A. Lemkul
[gmx-users] NPT restarts without .edr, can the simulations be used anyway? Justin A. Lemkul
[gmx-users] g_velacc rams rams
[gmx-users] g_velacc David van der Spoel
[gmx-users] Re: g_velacc Vitaly Chaban
[gmx-users] Re: g_velacc rams rams
[gmx-users] Re: g_hbond in version 3.4.1 vs rest (Especially higher one) Justin A. Lemkul
[gmx-users] Re: g_velacc Florian Dommert
[gmx-users] Re: g_velacc David van der Spoel
[gmx-users] Re: g_velacc Vitaly Chaban
[gmx-users] Multiple ppa files from a single parallel mdrun_mpi job chris.neale at utoronto.ca
[gmx-users] LINCS error sarbani chattopadhyay
[gmx-users] Re: g_velacc rams rams
[gmx-users] Re: g_velacc Vitaly Chaban
[gmx-users] LINCS error Justin A. Lemkul
[gmx-users] How to calculate van der Waals potential between a given residue and the rest of residues in the protein? Limei Zhang
[gmx-users] QMMM Pradip Biswas
[gmx-users] How to calculate van der Waals potential between a given residue and the rest of residues in the protein? Justin A. Lemkul

Last message date: Sun Aug 31 23:37:47 CEST 2008
Archived on: Thu Nov 14 12:05:01 CET 2013

Messages sorted by: [ thread ] [ subject ] [ author ]
More info on this list...

This archive was generated by Pipermail 0.09 (Mailman edition).