May 2013 Archives by thread

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Starting: Wed May 1 02:01:15 CEST 2013
Ending: Fri May 31 23:59:01 CEST 2013
Messages: 905

• [gmx-users] local pressure   Sikandar Mashayak
  • [gmx-users] local pressure   Justin Lemkul
    • [gmx-users] local pressure   XAvier Periole
      • [gmx-users] local pressure   Justin Lemkul
      • [gmx-users] local pressure   Sikandar Mashayak
      • [gmx-users] local pressure   XAvier Periole
      • [gmx-users] local pressure   Sikandar Mashayak
      • [gmx-users] local pressure   Sikandar Mashayak
      • [gmx-users] local pressure   XAvier Periole
      • [gmx-users] Re: local pressure   ohsOllila
• [gmx-users] stable branch using git   Sikandar Mashayak
  • [gmx-users] stable branch using git   Justin Lemkul
    • [gmx-users] stable branch using git   Sikandar Mashayak
      • [gmx-users] stable branch using git   Justin Lemkul
      • [gmx-users] stable branch using git   Mark Abraham
      • [gmx-users] stable branch using git   Sikandar Mashayak
      • [gmx-users] stable branch using git   Mark Abraham
• [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Justin Lemkul
  • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Reza Salari
    • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Mark Abraham
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Reza
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Justin Lemkul
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Reza
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Reza
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Reza
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   David van der Spoel
      • [gmx-users] Comparing Charmm 27 energies from GROMACS and NAMD   Reza
• [gmx-users] help with g_hydorder and g_polystat   Emmanuel, Alaina
  • [gmx-users] help with g_hydorder and g_polystat   Justin Lemkul
    • [gmx-users] help with g_hydorder and g_polystat   Emmanuel, Alaina
      • [gmx-users] help with g_hydorder and g_polystat   Justin Lemkul
      • [gmx-users] help with g_hydorder and g_polystat   Emmanuel, Alaina
• [gmx-users] help with g_hydorder and g_polystat   Emmanuel, Alaina
• [gmx-users] Re: gmx-users Digest, Vol 109, Issue 2   Arunima Shilpi
• [gmx-users] Re: gmx-users Digest, Vol 108, Issue 183   Arunima Shilpi
  • [gmx-users] input file for umbrella sampling   Justin Lemkul
• [gmx-users] doubt in mdrun   Shine A
  • [gmx-users] doubt in mdrun   Pablo Englebienne
• [gmx-users] Re:Using virtual site   라지브간디
  • [gmx-users] Re:Using virtual site   Mark Abraham
• [gmx-users] g_msd for many molecules   George Patargias
  • [gmx-users] g_msd for many molecules   Justin Lemkul
  • [gmx-users] g_msd for many molecules   Dr. Vitaly Chaban
    • [gmx-users] g_msd for many molecules   George Patargias
      • [gmx-users] g_msd for many molecules   Florian Dommert
• [gmx-users] Re: Using virtual site   라지브간디
  • [gmx-users] Re: Using virtual site   Richard Broadbent
  • [gmx-users] Re: Using virtual site   Mark Abraham
• [gmx-users] minimization of particular residue/atom   gromacs query
  • [gmx-users] minimization of particular residue/atom   Mark Abraham
    • [gmx-users] minimization of particular residue/atom   gromacs query
      • [gmx-users] minimization of particular residue/atom   Mark Abraham
• [gmx-users] issue in replica exchange   XAvier Periole
  • [gmx-users] issue in replica exchange   Mark Abraham
    • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   Mark Abraham
      • [gmx-users] issue in replica exchange   Michael Shirts
      • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   Michael Shirts
      • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   Michael Shirts
      • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   Michael Shirts
      • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   XAvier Periole
    • [gmx-users] issue in replica exchange   Floris Buelens
  • [gmx-users] issue in replica exchange   Simone Conti
    • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   Simone Conti
      • [gmx-users] issue in replica exchange   XAvier Periole
      • [gmx-users] issue in replica exchange   XAvier Periole
• [gmx-users] Gromacs mpi error while running REMD   bharat gupta
  • [gmx-users] Gromacs mpi error while running REMD   Justin Lemkul
• [gmx-users] surrounding a peptide by ions of magnesium   Mohan maruthi sena
  • [gmx-users] surrounding a peptide by ions of magnesium   Justin Lemkul
    • [gmx-users] surrounding a peptide by ions of magnesium   Mohan maruthi sena
      • [gmx-users] surrounding a peptide by ions of magnesium   Justin Lemkul
• [gmx-users] PMF calculation between protein and ligand   Arunima Shilpi
• [gmx-users] Temperature for individual amino acid residues   bipin singh
  • [gmx-users] Temperature for individual amino acid residues   Justin Lemkul
    • [gmx-users] Temperature for individual amino acid residues   bipin singh
      • [gmx-users] Temperature for individual amino acid residues   Justin Lemkul
      • [gmx-users] Temperature for individual amino acid residues   Justin Lemkul
      • [gmx-users] Temperature for individual amino acid residues   bipin singh
• [gmx-users] Re: PMF calculation between protein and ligand   Thomas Schlesier
• [gmx-users] vacum simulation   Souilem Safa
  • [gmx-users] vacum simulation   Justin Lemkul
  • [gmx-users] vacum simulation   Erik Marklund
    • [gmx-users] vacum simulation   Souilem Safa
      • [gmx-users] vacum simulation   Justin Lemkul
      • [gmx-users] vacum simulation   Souilem Safa
  • [gmx-users] vacum simulation   Dr. Vitaly Chaban
    • [gmx-users] vacum simulation   Souilem Safa
• [gmx-users] Exdending   Dubi
  • [gmx-users] Exdending   Justin Lemkul
• [gmx-users] where can be obtain circled lipids bilayer?   Albert
  • [gmx-users] where can be obtain circled lipids bilayer?   Dr. Vitaly Chaban
  • [gmx-users] where can be obtain circled lipids bilayer?   Jesper Sørensen
    • [gmx-users] where can be obtain circled lipids bilayer?   Justin Lemkul
  • [gmx-users] where can be obtain circled lipids bilayer?   Mirco Wahab
    • [gmx-users] where can be obtain circled lipids bilayer?   Jesper Sørensen
• [gmx-users] GPU job often stopped   Albert
• [gmx-users] constant protonation state MD   shahid nayeem
  • [gmx-users] constant protonation state MD   Erik Marklund
    • [gmx-users] constant protonation state MD   shahid nayeem
      • [gmx-users] constant protonation state MD   Erik Marklund
      • [gmx-users] constant protonation state MD   shahid nayeem
      • [gmx-users] constant protonation state MD   Erik Marklund
      • [gmx-users] constant protonation state MD   baptista at itqb.unl.pt
      • [gmx-users] constant protonation state MD   shahid nayeem
      • [gmx-users] constant protonation state MD   Jesper Sørensen
      • [gmx-users] constant protonation state MD   shahid nayeem
      • [gmx-users] constant protonation state MD   Jesper Sørensen
• [gmx-users] distance of pull group 1 is larger than the box size   Arunima Shilpi
  • [gmx-users] distance of pull group 1 is larger than the box size   Justin Lemkul
• [gmx-users] rotation of a ligand   Ahmet yıldırım
  • [gmx-users] Re: rotation of a ligand   Ahmet yıldırım
    • [gmx-users] Re: rotation of a ligand   Justin Lemkul
• [gmx-users] random seed in molecular dynamics   Preeti Choudhary
  • [gmx-users] random seed in molecular dynamics   Erik Marklund
  • [gmx-users] random seed in molecular dynamics   Mark Abraham
    • [gmx-users] random seed in molecular dynamics   Preeti Choudhary
      • [gmx-users] random seed in molecular dynamics   Mark Abraham
• [gmx-users] Error after trjconf processing   James Starlight
  • [gmx-users] Error after trjconf processing   Mark Abraham
    • [gmx-users] Error after trjconf processing   James Starlight
      • [gmx-users] Error after trjconf processing   Mark Abraham
      • [gmx-users] Error after trjconf processing   James Starlight
      • [gmx-users] Error after trjconf processing   Mark Abraham
      • [gmx-users] Error after trjconf processing   James Starlight
      • [gmx-users] Error after trjconf processing   Mark Abraham
      • [gmx-users] Error after trjconf processing   James Starlight
• [gmx-users] installation Gromacs-Fedora18   Souilem Safa
  • [gmx-users] installation Gromacs-Fedora18   Justin Lemkul
  • [gmx-users] installation Gromacs-Fedora18   Francesco
    • [gmx-users] installation Gromacs-Fedora18   Souilem Safa
• [gmx-users] Simulation of Small Water Box   Monoj Mon Kalita
  • [gmx-users] Simulation of Small Water Box   Justin Lemkul
• [gmx-users] Proteins with ADP & ATP cofactors   micheal j twin
  • Aw: [gmx-users] Proteins with ADP & ATP cofactors   lloyd riggs
• [gmx-users] Re: installation Gromacs-Fedora18   Christoph Junghans
• [gmx-users] Re: where can be obtain circled lipids bilayer? (Björn Sommer)   Björn Sommer
• [gmx-users] genion   Ewaru
  • [gmx-users] genion   Justin Lemkul
    • [gmx-users] Re: genion   Ewaru
      • [gmx-users] Re: genion   Justin Lemkul
      • [gmx-users] Re: genion   Ewaru
• [gmx-users] regression tests 4.6.1 with intel 13.0.1   José Luis Gordillo Ruiz
  • [gmx-users] regression tests 4.6.1 with intel 13.0.1   Mark Abraham
    • [gmx-users] regression tests 4.6.1 with intel 13.0.1   José Luis Gordillo Ruiz
• [gmx-users] Umbrella sampling's equilibration runs   James Starlight
  • [gmx-users] Umbrella sampling's equilibration runs   Justin Lemkul
• [gmx-users] Potential energy for partial system   Po-Han Lin
• [gmx-users] configuration/installation of gromacs-4.6.1 on heterogeneous cluster   Martin Siegert
  • [gmx-users] configuration/installation of gromacs-4.6.1 on heterogeneous cluster   Mark Abraham
    • [gmx-users] configuration/installation of gromacs-4.6.1 on heterogeneous cluster   Martin Siegert
      • [gmx-users] configuration/installation of gromacs-4.6.1 on heterogeneous cluster   Mark Abraham
• [gmx-users] keeping water (entirely) out of the bilayer core   Christopher Neale
  • [gmx-users] keeping water (entirely) out of the bilayer core   Jianguo Li
  • [gmx-users] keeping water (entirely) out of the bilayer core   XAvier Periole
  • [gmx-users] RE: keeping water (entirely) out of the bilayer core   Dallas Warren
• [gmx-users] Distance of pull group 1 (2.142226 nm) is larger than 0.49 times the box size (2.184750)   Arunima Shilpi
  • [gmx-users] Distance of pull group 1 (2.142226 nm) is larger than 0.49 times the box size (2.184750)   Abhishek Acharya
• [gmx-users] Langevin thermostat implementation in GROMACS vs AMBER   Julian Garrec
  • [gmx-users] Langevin thermostat implementation in GROMACS vs AMBER   Julian Garrec
• [gmx-users] including a new molecule to forcefield   Amir Abbasi
  • [gmx-users] including a new molecule to forcefield   Justin Lemkul
    • [gmx-users] including a new molecule to forcefield   Amir Abbasi
      • [gmx-users] including a new molecule to forcefield   Justin Lemkul
• [gmx-users] epoxide group parameters   Amir Abbasi
  • [gmx-users] epoxide group parameters   Justin Lemkul
• [gmx-users] Questions regarding REMD Statistics   Kong xq
• [gmx-users] (no subject)   Group Gro
  • [gmx-users] (no subject)   Justin Lemkul
• [gmx-users] REMD Statistics   Kong xq
  • [gmx-users] REMD Statistics   Mark Abraham
    • [gmx-users] REMD Statistics   Kong xq
      • [gmx-users] REMD Statistics   Mark Abraham
• [gmx-users] RMSD   Shima Arasteh
  • [gmx-users] RMSD   Justin Lemkul
• [gmx-users] keeping water (entirely) out of the bilayer core   Christopher Neale
• [gmx-users] keeping water (entirely) out of the bilayer core   Christopher Neale
  • [gmx-users] keeping water (entirely) out of the bilayer core   Jianguo Li
• [gmx-users] Equilibrated system explodes after ~200ns?   Trayder
• [gmx-users] correct traj for water/ions density   gromacs query
  • [gmx-users] Re: correct traj for water/ions density   gromacs query
  • [gmx-users] correct traj for water/ions density   Justin Lemkul
    • [gmx-users] correct traj for water/ions density   gromacs query
      • [gmx-users] correct traj for water/ions density   Justin Lemkul
• [gmx-users] (no subject)   Sathish Kumar
  • [gmx-users] Reax force field   Justin Lemkul
    • [gmx-users] Reax force field   Sathish Kumar
  • [gmx-users] (no subject)   Erik Marklund
• [gmx-users] (no subject)   Sathish Kumar
  • [gmx-users] Thiolate cysteine   Justin Lemkul
    • [gmx-users] Thiolate cysteine   Sathish Kumar
• [gmx-users] (no subject)   Sathish Kumar
  • [gmx-users] Tryptophan and tyrosine protonation   Justin Lemkul
• [gmx-users] Can Gromacs do oscillatory shear?   Yutian Yang
• [gmx-users] Still having issues analyzing normal-mode hessian   Bryan Roessler
  • [gmx-users] Still having issues analyzing normal-mode hessian   Justin Lemkul
• [gmx-users] About Potential energy calculation   jhon michael espinosa duran
  • [gmx-users] About Potential energy calculation   Justin Lemkul
    • [gmx-users] Re: About Potential energy calculation   cyberjhon
• [gmx-users] Proteins with ADP & ATP cofactors   micheal j twin
  • Aw: Re: [gmx-users] Proteins with ADP & ATP cofactors   lloyd riggs
• [gmx-users] mdrun-gpu error message on Gromacs 4.5.5   Andrew DeYoung
  • [gmx-users] mdrun-gpu error message on Gromacs 4.5.5   Justin Lemkul
• [gmx-users] center of mass and box co-ordinates   Arunima Shilpi
  • [gmx-users] center of mass and box co-ordinates   Justin Lemkul
• [gmx-users] simulation single molecule in water   Souilem Safa
  • [gmx-users] simulation single molecule in water   Emanuel Birru
    • [gmx-users] simulation single molecule in water   Dr. Vitaly Chaban
• [gmx-users] Usage of g_spatial   Venkat Reddy
  • [gmx-users] Usage of g_spatial   Dr. Vitaly Chaban
    • [gmx-users] Usage of g_spatial   Venkat Reddy
• [gmx-users] FW: Myristic Acid Simulations   Natalie Stephenson
  • [gmx-users] FW: Myristic Acid Simulations   Justin Lemkul
• [gmx-users] Fwd:   yakovenko_a at ukr.net
• [gmx-users] cudaStreamSynchronize failed   Cintia C. Vequi-Suplicy
  • [gmx-users] cudaStreamSynchronize failed   Szilárd Páll
• [gmx-users] Usage of g_spatial   Christopher Neale
  • [gmx-users] Usage of g_spatial   Venkat Reddy
• [gmx-users] Periodic Boundary Condition in evaporation of droplets   Rasoul Nasiri
  • [gmx-users] Periodic Boundary Condition in evaporation of droplets   Richard Broadbent
    • [gmx-users] Periodic Boundary Condition in evaporation of droplets   Rasoul Nasiri
• [gmx-users] ionic liquids - viscosity via green kubo relation   Thomas P
  • [gmx-users] ionic liquids - viscosity via green kubo relation   Krzysztof Murzyn
    • [gmx-users] ionic liquids - viscosity via green kubo relation   Thomas P
• [gmx-users] Atomtype C not found   Sun Moon
  • [gmx-users] Atomtype C not found   Justin Lemkul
• [gmx-users] a program to calculate the adsorbed molecules   Za Pour
  • [gmx-users] a program to calculate the adsorbed molecules   Justin Lemkul
• [gmx-users] unstable system   Shima Arasteh
  • [gmx-users] unstable system   Justin Lemkul
    • [gmx-users] unstable system   Shima Arasteh
      • [gmx-users] unstable system   Justin Lemkul
      • [gmx-users] unstable system   Shima Arasteh
      • [gmx-users] unstable system   Shima Arasteh
      • [gmx-users] unstable system   Justin Lemkul
• [gmx-users] equilibration of the simulated systems   Za Pour
  • [gmx-users] equilibration of the simulated systems   Francesco
  • [gmx-users] equilibration of the simulated systems   Dallas Warren
• [gmx-users] Usage of g_spatial   Christopher Neale
• [gmx-users] error in running perl distance.pl   Arunima Shilpi
• [gmx-users] PCA_RMS fluctuation per residue?   라지브간디
  • [gmx-users] PCA_RMS fluctuation per residue?   Tsjerk Wassenaar
    • Aw: Re: [gmx-users] PCA_RMS fluctuation per residue?   lloyd riggs
• [gmx-users] position restrain dynamics error   Subramaniam Boopathi
  • [gmx-users] position restrain dynamics error   Justin Lemkul
• [gmx-users] PCA_RMS fluctuation per residue?   라지브간디
• [gmx-users] error in running distances.pl   Arunima Shilpi
  • [gmx-users] error in running distances.pl   Justin Lemkul
• [gmx-users] Problem with DSSP   Sainitin Donakonda
  • [gmx-users] Problem with DSSP   Justin Lemkul
  • [gmx-users] Problem with DSSP   Erik Marklund
• [gmx-users] fw: hey   Wholly Peach
• [gmx-users] g_select question   Albert
  • [gmx-users] g_select question   Teemu Murtola
• [gmx-users] Cut off setting   Wende Tian
• [gmx-users] mdp-settings for charmm36 and lipid apl values   Gmx QA
  • [gmx-users] mdp-settings for charmm36 and lipid apl values   Justin Lemkul
    • [gmx-users] mdp-settings for charmm36 and lipid apl values   Gmx QA
      • [gmx-users] mdp-settings for charmm36 and lipid apl values   Justin Lemkul
• [gmx-users] Viscosity calculation using cos_acceleration   Berk Hess
• [gmx-users] Re: Langevin thermostat implementation in GROMACS vs AMBER   Christoph Junghans
  • [gmx-users] Re: Langevin thermostat implementation in GROMACS vs AMBER   Julian Garrec
• [gmx-users] A problem with do_dssp command   zugunder
  • [gmx-users] A problem with do_dssp command   Justin Lemkul
  • [gmx-users] Re: A problem with do_dssp command   zugunder
    • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
      • [gmx-users] Re: A problem with do_dssp command   Justin Lemkul
      • [gmx-users] Re: A problem with do_dssp command   zugunder
• [gmx-users] mdp-settings for charmm36 and lipid apl values   Christopher Neale
  • [gmx-users] mdp-settings for charmm36 and lipid apl values   Patrick Fuchs
• [gmx-users] keeping water (entirely) out of the bilayer core   Christopher Neale
• [gmx-users] Re: mdrun-gpu error message on Gromacs 4.5.5   Andrew DeYoung
• [gmx-users] error after grompp   Nur Syafiqah Abdul Ghani
  • [gmx-users] error after grompp   Abhishek Acharya
• [gmx-users] Re: REMD analysis   bharat gupta
• [gmx-users] trjcat: joining randomized PDB files   Anirban
  • [gmx-users] trjcat: joining randomized PDB files   Justin Lemkul
    • [gmx-users] trjcat: joining randomized PDB files   Anirban
• [gmx-users] Fw: probability from COM of micelle   mohammad agha
  • [gmx-users] Fw: probability from COM of micelle   Justin Lemkul
    • [gmx-users] Fw: probability from COM of micelle   David van der Spoel
      • [gmx-users] probability from COM of micelle   mohammad agha
• [gmx-users] trjcat: joining randomized PDB files   Justin Lemkul
• [gmx-users] Charmm27 potential energies.   Eric Stokes
  • [gmx-users] Charmm27 potential energies.   Justin Lemkul
  • [gmx-users] Charmm27 potential energies.   Dr. Vitaly Chaban
• [gmx-users] groups selection make_ndx -f npt.gro   Arunima Shilpi
  • [gmx-users] groups selection make_ndx -f npt.gro   Justin Lemkul
• [gmx-users] US and SMD   Shima Arasteh
  • [gmx-users] US and SMD   Justin Lemkul
• [gmx-users] Difference between g_rms and g_rmsdist   Nawel Mele
  • [gmx-users] Difference between g_rms and g_rmsdist   Justin Lemkul
    • [gmx-users] Difference between g_rms and g_rmsdist   Nawel Mele
• [gmx-users] Problem importing PDB to Gromacs   Jernej Zidar
  • [gmx-users] Problem importing PDB to Gromacs   Justin Lemkul
    • [gmx-users] Problem importing PDB to Gromacs   tarak karmakar
• [gmx-users] probability from COM of micelle   ABEL Stephane 175950
  • [gmx-users] probability from COM of micelle   mohammad agha
    • [gmx-users] probability from COM of micelle   mohammad agha
• [gmx-users] g_cluster warning   Preeti Choudhary
  • [gmx-users] g_cluster warning   Sabine Reisser
    • [gmx-users] g_cluster warning   Mark Abraham
      • [gmx-users] g_cluster warning   Preeti Choudhary
      • [gmx-users] g_cluster warning   Mark Abraham
      • [gmx-users] g_cluster warning   Sabine Reisser
      • [gmx-users] g_cluster warning   Mark Abraham
• [gmx-users] Re: REMD average acceptance ratio   bharat gupta
  • [gmx-users] Re: REMD average acceptance ratio   XAvier Periole
    • [gmx-users] Re: REMD average acceptance ratio   bharat gupta
      • [gmx-users] REMD average acceptance ratio   XAvier Periole
      • [gmx-users] REMD average acceptance ratio   bharat gupta
      • [gmx-users] REMD average acceptance ratio   XAvier Periole
      • [gmx-users] REMD average acceptance ratio   bharat gupta
      • [gmx-users] REMD average acceptance ratio   XAvier Periole
• [gmx-users] g_dist   mohammad agha
  • [gmx-users] g_dist   Justin Lemkul
    • [gmx-users] g_dist   mohammad agha
      • [gmx-users] g_dist   Justin Lemkul
    • [gmx-users] g_dist   mohammad agha
• [gmx-users] Problem with Installing Gromacs 4.6.1 with GPU   salehi
  • [gmx-users] Problem with Installing Gromacs 4.6.1 with GPU   Mark Abraham
• [gmx-users] mdp file help   Muhammad Ayaz Anwar
• [gmx-users] line wrapping on the gmx-users list   Christopher Neale
  • [gmx-users] line wrapping on the gmx-users list   Mark Abraham
• [gmx-users] query respect to perl distances.pl   Arunima Shilpi
  • [gmx-users] query respect to perl distances.pl   Justin Lemkul
• [gmx-users] Atomtype OW not found   Sun Moon
  • [gmx-users] Atomtype OW not found   Justin Lemkul
• [gmx-users] line wrapping on the gmx-users list   Christopher Neale
  • [gmx-users] line wrapping on the gmx-users list   Justin Lemkul
• [gmx-users] Conceptual question about the computational scaling of MD   Andrew DeYoung
  • [gmx-users] Conceptual question about the computational scaling of MD   francesco oteri
    • [gmx-users] Conceptual question about the computational scaling of MD   Mark Abraham
  • [gmx-users] Conceptual question about the computational scaling of MD   Mark Abraham
• [gmx-users] question about energygrps   Hyunjin Kim
  • [gmx-users] question about energygrps   Justin Lemkul
    • [gmx-users] question about energygrps   Hyunjin Kim
      • [gmx-users] question about energygrps   Justin Lemkul
      • [gmx-users] question about energygrps   Hyunjin Kim
      • [gmx-users] question about energygrps   Justin Lemkul
      • [gmx-users] question about energygrps   Hyunjin Kim
      • [gmx-users] question about energygrps   Justin Lemkul
      • [gmx-users] question about energygrps   Hyunjin Kim
      • [gmx-users] question about energygrps   Justin Lemkul
      • [gmx-users] question about energygrps   Hyunjin Kim
      • [gmx-users] question about energygrps   Jesper Sørensen
• [gmx-users] system hangs while running perl distances.pl   Arunima Shilpi
  • [gmx-users] system hangs while running perl distances.pl   Justin Lemkul
• [gmx-users] g_dist   mohammad agha
  • [gmx-users] g_dist   Justin Lemkul
• [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
  • [gmx-users] Inconsistent results in different clusters and cores   Justin Lemkul
    • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   Justin Lemkul
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   Justin Lemkul
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   Justin Lemkul
      • [gmx-users] Inconsistent results in different clusters and cores   Mark Abraham
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
      • [gmx-users] Inconsistent results in different clusters and cores   tarak karmakar
• [gmx-users] Wednesday, 15 May: upgrading redmine.gromacs.org   Rossen Apostolov
  • [gmx-users] Re: [gmx-developers] Wednesday, 15 May: upgrading redmine.gromacs.org   Rossen Apostolov
• [gmx-users] MODIFYING GROMACS' bondfree.c   brighter
• [gmx-users] Initial velocity   Acoot Brett
  • [gmx-users] Initial velocity   Brighter Agyemang
  • [gmx-users] Initial velocity   Justin Lemkul
    • [gmx-users] Initial velocity   Brighter Agyemang
      • [gmx-users] Initial velocity   Justin Lemkul
• [gmx-users] Issue running gromacs in Cluster   Sainitin Donakonda
  • [gmx-users] Issue running gromacs in Cluster   XAvier Periole
  • [gmx-users] Issue running gromacs in Cluster   Broadbent, Richard
    • [gmx-users] Issue running gromacs in Cluster   Sainitin Donakonda
      • [gmx-users] Issue running gromacs in Cluster   Justin Lemkul
• [gmx-users] umbrella sampling   Nawel Mele
• [gmx-users] Center of Mass (COM) spacing between protein and ligand   Arunima Shilpi
  • [gmx-users] Center of Mass (COM) spacing between protein and ligand   Justin Lemkul
• [gmx-users] air-water-interface   Nawel Mele
  • [gmx-users] air-water-interface   Justin Lemkul
    • [gmx-users] air-water-interface   Nawel Mele
      • [gmx-users] air-water-interface   Justin Lemkul
      • [gmx-users] air-water-interface   Nawel Mele
      • Aw: Re: [gmx-users] air-water-interface   lloyd riggs
• [gmx-users] Residue renaming during mdrun   Laura Leay
  • [gmx-users] Residue renaming during mdrun   Justin Lemkul
• [gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be   aixintiankong
  • [gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be   Francesco
  • [gmx-users] simulate a protein covalently binding with a organic molecule   aixintiankong
    • [gmx-users] simulate a protein covalently binding with a organic molecule   Justin Lemkul
  • [gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be   aixintiankong
    • [gmx-users] how many nstxout nstvout nstenergy nstlog nstxtcout should be   Justin Lemkul
• [gmx-users] mdrun and simulation time   Francesco
  • [gmx-users] mdrun and simulation time   Justin Lemkul
    • [gmx-users] mdrun and simulation time   Francesco
• [gmx-users] Re: umbrella sampling   Thomas Schlesier
• [gmx-users] Fw: probability from COM of micelle   mohammad agha
• [gmx-users] Fwd: electrostatic potential map   tarak karmakar
  • [gmx-users] Fwd: electrostatic potential map   andrew ritchie
    • [gmx-users] Fwd: electrostatic potential map   tarak karmakar
• [gmx-users] QM/MM simulations   DavidPO
  • [gmx-users] QM/MM simulations   Justin Lemkul
    • [gmx-users] Re: QM/MM simulations   DavidPO
      • [gmx-users] Re: QM/MM simulations   Justin Lemkul
      • [gmx-users] Re: QM/MM simulations   DavidPO
      • [gmx-users] Re: QM/MM simulations   DavidPO
      • [gmx-users] Re: QM/MM simulations   Justin Lemkul
      • [gmx-users] Re: QM/MM simulations   DavidPO
      • [gmx-users] Re: QM/MM simulations   DavidPO
      • [gmx-users] Re: QM/MM simulations   Justin Lemkul
      • [gmx-users] Re: QM/MM simulations   DavidPO
      • [gmx-users] Re: QM/MM simulations   Justin Lemkul
• [gmx-users] RDF - water and protein   Steven Neumann
• [gmx-users] REMD analysis   bharat gupta
  • [Spam:*****] [gmx-users] REMD analysis   XAvier Periole
    • [Spam:*****] [gmx-users] REMD analysis   bharat gupta
      • [Spam:*****] [gmx-users] REMD analysis   XAvier Periole
      • [Spam:*****] [gmx-users] REMD analysis   bharat gupta
      • [Spam:*****] [gmx-users] REMD analysis   XAvier Periole
      • [Spam:*****] [gmx-users] REMD analysis   bharat gupta
      • [Spam:*****] [gmx-users] REMD analysis   XAvier Periole
      • [Spam:*****] [gmx-users] REMD analysis   bharat gupta
      • [gmx-users] REMD analysis   XAvier Periole
      • [gmx-users] REMD analysis   bharat gupta
      • [Spam:*****] [gmx-users] REMD analysis   Mark Abraham
      • [Spam:*****] [gmx-users] REMD analysis   bharat gupta
      • [Spam:*****] [gmx-users] REMD analysis   Mark Abraham
• [gmx-users] setting up a simulation of an ionic liquid   Laura Leay
  • [gmx-users] setting up a simulation of an ionic liquid   Justin Lemkul
    • [gmx-users] setting up a simulation of an ionic liquid   Laura Leay
      • [gmx-users] setting up a simulation of an ionic liquid   Florian Dommert
      • [gmx-users] setting up a simulation of an ionic liquid   Laura Leay
      • [gmx-users] setting up a simulation of an ionic liquid   Florian Dommert
• [gmx-users] Re: RDF - water and protein   Thomas Schlesier
• [gmx-users] Distance Restraints   Rama
• [gmx-users] Fwd: Rycaert-Bellemans function   Marcelo Vanean
  • [gmx-users] Fwd: Rycaert-Bellemans function   Justin Lemkul
  • [gmx-users] Fwd: Rycaert-Bellemans function   Dallas Warren
• [gmx-users] Charge groups   Marcelo Vanean
  • [gmx-users] Charge groups   Justin Lemkul
• [gmx-users] Large number of solvent molecules   Nikunj Maheshwari
  • [gmx-users] Large number of solvent molecules   Dallas Warren
    • [gmx-users] Large number of solvent molecules   Nikunj Maheshwari
      • [gmx-users] Large number of solvent molecules   Erik Marklund
      • [gmx-users] Large number of solvent molecules   XAvier Periole
• [gmx-users] 'the reciprocal space calculation will not necessarily cancel'   Floris Buelens
• [gmx-users] g_sgangle and P atoms on the DNA molecule.   anna_gromacs at libero.it
• [gmx-users] numbering after 99999SOL   gromacs query
  • [gmx-users] numbering after 99999SOL   Nuno Azoia
    • [gmx-users] numbering after 99999SOL   gromacs query
      • [gmx-users] numbering after 99999SOL   Nuno Azoia
      • [gmx-users] numbering after 99999SOL   Mark Abraham
      • [gmx-users] numbering after 99999SOL   gromacs query
• [gmx-users] g_sgangle and P atoms on the DNA molecule.   anna_gromacs at libero.it
  • [gmx-users] g_sgangle and P atoms on the DNA molecule.   Justin Lemkul
• [gmx-users] lincs errors late in simulation   Joe Smerdon
  • [gmx-users] lincs errors late in simulation   Justin Lemkul
  • [gmx-users] lincs errors late in simulation   Mark Abraham
• [gmx-users] do_dssp   Preeti Choudhary
  • [gmx-users] Fwd: do_dssp   Preeti Choudhary
    • [gmx-users] Fwd: do_dssp   Justin Lemkul
  • [gmx-users] do_dssp   Xu Dong Huang
    • [gmx-users] do_dssp   Justin Lemkul
• [gmx-users] range angle calculated by g_sgangle   battistia at libero.it
  • [gmx-users] range angle calculated by g_sgangle   Justin Lemkul
• [gmx-users] Fwd: Static compilation of gromacs   Андрей Гончар
  • [gmx-users] Fwd: Static compilation of gromacs   Alexey Shvetsov
    • [gmx-users] Fwd: Static compilation of gromacs   Андрей Гончар
      • [gmx-users] Fwd: Static compilation of gromacs   Alexey Shvetsov
      • [gmx-users] Fwd: Static compilation of gromacs   Mirco Wahab
• [gmx-users] Usage of g_spatial   Christopher Neale
• [gmx-users] FW:   yakovenko_a at ukr.net
• [gmx-users] g_dist problem in Implicit solvent   Tong Li
  • [gmx-users] g_dist problem in Implicit solvent   Justin Lemkul
• [gmx-users] xtc2dcd conversion   James Starlight
• R: Re: [gmx-users] range angle calculated by g_sgangle   battistia at libero.it
  • R: Re: [gmx-users] range angle calculated by g_sgangle   Justin Lemkul
• [gmx-users] simulate a protein covalently binding with a organic molecule   aixintiankong
• [gmx-users] g_dist problem in Implicit solvent   Justin Lemkul
• [gmx-users] bending angle between 2 vectors defined by cm of groups of atoms   battistia at libero.it
  • [gmx-users] bending angle between 2 vectors defined by cm of groups of atoms   Teemu Murtola
• [gmx-users] xtc2dcd conversion   Roland Schulz
  • [gmx-users] changing protonation state of a residue during a simulation   Payman Pirzadeh
    • [gmx-users] changing protonation state of a residue during a simulation   Justin Lemkul
• [gmx-users] g_dist problem in Implicit solvent   Justin Lemkul
• [gmx-users] Problems installing 4.6.1 on Mac 10.8.3   khandelia
  • [gmx-users] Problems installing 4.6.1 on Mac 10.8.3   Justin Lemkul
• [gmx-users] About AMBER Force field SB 2012 (ff12SB), using ACPYPE   Alan
  • [gmx-users] About AMBER Force field SB 2012 (ff12SB), using ACPYPE   Mark Abraham
• [gmx-users] coupling issue   gromacs query
  • [gmx-users] coupling issue   Justin Lemkul
• [gmx-users] Reduced Units   Rasoul Nasiri
  • [gmx-users] Reduced Units   Mark Abraham
    • [gmx-users] Reduced Units   Rasoul Nasiri
      • [gmx-users] Reduced Units   Mark Abraham
• [gmx-users] Performance (GMX4.6.1): MPI vs Threads   Thomas Schlesier
  • [gmx-users] Performance (GMX4.6.1): MPI vs Threads   Mark Abraham
  • [gmx-users] Performance (GMX4.6.1): MPI vs Threads   Szilárd Páll
    • [gmx-users] Performance (GMX4.6.1): MPI vs Threads   Szilárd Páll
• [gmx-users] gmx 4.6 does not detect GPUs, but 4.5 does   Leandro Bortot
  • [gmx-users] gmx 4.6 does not detect GPUs, but 4.5 does   Justin Lemkul
• [gmx-users] point in source code to access atom position   Sikandar Mashayak
  • [gmx-users] point in source code to access atom position   XAvier Periole
• [gmx-users] Running Pull Code   Shima Arasteh
• [gmx-users] Interaction spectra of inhibitor–residue pair in the protein–inhibitor complexes   Arunima Shilpi
• [gmx-users] RE : Hydrogen Bond analysis using Gromacs   Keerthana S.P Periasamy
  • [gmx-users] Hydrogen Bond analysis using Gromacs   Erik Marklund
• [gmx-users] 1-4 scaling factor   tarak karmakar
  • [gmx-users] 1-4 scaling factor   Mark Abraham
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
• [gmx-users] Comparing Gromacs versions   Djurre de Jong-Bruinink
  • [gmx-users] Comparing Gromacs versions   Mark Abraham
    • [gmx-users] Comparing Gromacs versions   Djurre de Jong-Bruinink
      • [gmx-users] Comparing Gromacs versions   Mark Abraham
  • [gmx-users] Comparing Gromacs versions   Szilárd Páll
    • [gmx-users] Comparing Gromacs versions   Djurre de Jong-Bruinink
      • [gmx-users] Comparing Gromacs versions   Szilárd Páll
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
• [gmx-users] Cholesteryl oleate parameters for CHARMM27 ff in Gromacs   Venkat Reddy
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
• [gmx-users] puuling simulations   Sathish Kumar
  • [gmx-users] Fwd: puuling simulations   Sathish Kumar
  • [gmx-users] puuling simulations   Shima Arasteh
• [gmx-users] pulling simulations   Sathish Kumar
• [gmx-users] (no subject)   Sathish Kumar
• [gmx-users] CHARMM lipid parameters   Venkat Reddy
• [gmx-users] cut-offs   tarak karmakar
• [gmx-users] Re: Running Pull Code   Thomas Schlesier
  • [gmx-users] Re: Running Pull Code   Shima Arasteh
    • [gmx-users] Re: Running Pull Code   Justin Lemkul
      • [gmx-users] Re: Running Pull Code   Shima Arasteh
      • [gmx-users] Re: Running Pull Code   Shima Arasteh
      • [gmx-users] Re: Running Pull Code   Justin Lemkul
      • [gmx-users] Re: Running Pull Code   Shima Arasteh
      • [gmx-users] Re: Running Pull Code   Justin Lemkul
• [gmx-users] Re: REMD analysis   bharat gupta
  • [gmx-users] Re: REMD analysis   XAvier Periole
• [gmx-users] Expanding a .top file to have all connection information   davidjrosenman
  • [gmx-users] Expanding a .top file to have all connection information   Mark Abraham
    • [gmx-users] Expanding a .top file to have all connection information   David Rosenman
      • [gmx-users] Expanding a .top file to have all connection information   Mark Abraham
    • Aw: Re: [gmx-users] Expanding a .top file to have all connection information   lloyd riggs
      • [gmx-users] Expanding a .top file to have all connection information   David Rosenman
      • [gmx-users] Expanding a .top file to have all connection information   Justin Lemkul
      • [gmx-users] Expanding a .top file to have all connection information   Mark Abraham
• [gmx-users] Re: REMD analysis   bharat gupta
  • [gmx-users] Re: REMD analysis   XAvier Periole
  • [gmx-users] Re: REMD analysis   Mark Abraham
    • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
• [gmx-users] visualizing the system   Shima Arasteh
  • [gmx-users] visualizing the system   Mark Abraham
• [gmx-users] compile Gromacs using Cray compilers   Humayun Arafat
  • [gmx-users] compile Gromacs using Cray compilers   Mark Abraham
    • [gmx-users] compile Gromacs using Cray compilers   Humayun Arafat
      • [gmx-users] compile Gromacs using Cray compilers   Mark Abraham
      • [gmx-users] compile Gromacs using Cray compilers   Humayun Arafat
      • [gmx-users] compile Gromacs using Cray compilers   Szilárd Páll
      • [gmx-users] compile Gromacs using Cray compilers   Humayun Arafat
• [gmx-users] Tryptophan rings are not connected in visualization   Shima Arasteh
  • [gmx-users] Tryptophan rings are not connected in visualization   Justin Lemkul
• [gmx-users] how to add angle_restraints and dihedral_restraints for atoms belonging to two different molecules   jnsong
  • [gmx-users] how to add angle_restraints and dihedral_restraints for atoms belonging to two different molecules   Mark Abraham
    • [gmx-users] is there extra parameters in .mdp file for running successful angle_restraints?   jnsong
      • [gmx-users] is there extra parameters in .mdp file for running successful angle_restraints?   Mark Abraham
• [gmx-users] metadynamics   Sathish Kumar
  • R: [gmx-users] metadynamics   Spitaleri Andrea
• [gmx-users] charmm in gromacs cut-offs   tarak karmakar
  • [gmx-users] charmm in gromacs cut-offs   Justin Lemkul
• [gmx-users] proceed from output of MD   Ewaru
  • [gmx-users] Re: proceed from output of MD   Ewaru
• [gmx-users] Add CS ions to system   Shima Arasteh
  • [gmx-users] Add CS ions to system   Justin Lemkul
• [gmx-users] RE: gmx-users Digest, Vol 109, Issue 112   Yutian Yang
• [gmx-users] g_msd problem   Yutian Yang
  • [gmx-users] g_msd problem   rajat desikan
    • [gmx-users] g_msd problem   Justin Lemkul
• [gmx-users] residues interaction with ligand   Arunima Shilpi
  • [gmx-users] residues interaction with ligand   Venkat Reddy
• [gmx-users] About Warnings and Note in Production MD   vidhya sankar
  • [gmx-users] About Warnings and Note in Production MD   Baptiste Demoulin
  • [gmx-users] About Warnings and Note in Production MD   Mark Abraham
• [gmx-users] Notes from Production MD   vidhya sankar
  • [gmx-users] Notes from Production MD   Mark Abraham
• [gmx-users] DD fails   Dr. Vitaly Chaban
  • [gmx-users] Re: DD fails   Dr. Vitaly Chaban
    • [gmx-users] Re: DD fails   Mark Abraham
• [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Vishal Kumar Jaiswal
  • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Justin Lemkul
    • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Vishal Kumar Jaiswal
      • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Justin Lemkul
      • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Vishal Kumar Jaiswal
      • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Justin Lemkul
      • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Mark Abraham
      • [gmx-users] " X particles communicated to PME node Y are more ... " error in lysozyme tutorial   Mark Abraham
• [gmx-users] RNA MD Simulation using GROMACS   Pruthvi Bejugam
  • [gmx-users] RNA MD Simulation using GROMACS   Erik Marklund
• [gmx-users] About CNT wrapped by Cyclic peptide   vidhya sankar
  • [gmx-users] About CNT wrapped by Cyclic peptide   Mark Abraham
• [gmx-users] About CNT cyclic PEptide   vidhya sankar
  • [gmx-users] About CNT cyclic PEptide   Justin Lemkul
• [gmx-users] About Production MD run error   vidhya sankar
  • [gmx-users] About Production MD run error   Justin Lemkul
• [gmx-users] How to visualize .gro file without .tpr file   Bao Kai
  • [gmx-users] How to visualize .gro file without .tpr file   Vishal Kumar Jaiswal
    • [gmx-users] How to visualize .gro file without .tpr file   Nikunj Maheshwari
• [gmx-users] compile Gromacs using Cray compilers   Roland Schulz
  • [gmx-users] compile Gromacs using Cray compilers   Humayun Arafat
    • [gmx-users] compile Gromacs using Cray compilers   Mark Abraham
• [gmx-users] compile Gromacs using Cray compilers   Roland Schulz
  • [gmx-users] compile Gromacs using Cray compilers   Humayun Arafat
• [gmx-users] Parrinello-Rahman and Simulated Annealing   Baptiste Demoulin
  • [gmx-users] Parrinello-Rahman and Simulated Annealing   Justin Lemkul
    • [gmx-users] Parrinello-Rahman and Simulated Annealing   Baptiste Demoulin
• [gmx-users] How to get the density change along one direction?   Bao Kai
  • [gmx-users] How to get the density change along one direction?   Mark Abraham
• [gmx-users] Distance restraints   Rama
  • [gmx-users] Distance restraints   Mark Abraham
    • [gmx-users] Distance restraints   Rama Krishna Koppisetti
      • [gmx-users] Distance restraints   Mark Abraham
      • [gmx-users] Distance restraints   Rama Krishna Koppisetti
      • [gmx-users] Distance restraints   Justin Lemkul
• [gmx-users] Mdrun_mip efficiency   Андрей Гончар
  • [gmx-users] Mdrun_mip efficiency   Justin Lemkul
    • [gmx-users] Mdrun_mip efficiency   Андрей Гончар
      • [gmx-users] Mdrun_mip efficiency   Justin Lemkul
• [gmx-users] On Decane coordinate file   Bao Kai
  • [gmx-users] On Decane coordinate file   Naga Rajesh Tummala
• [gmx-users] On Decane coordinate file   Bao Kai
  • [gmx-users] On Decane coordinate file   Justin Lemkul
• [gmx-users] Re: REMD analysis   bharat gupta
  • [gmx-users] Re: REMD analysis   Mark Abraham
    • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   simula_460
      • [gmx-users] Re: REMD analysis   simula_460
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   bharat gupta
      • [gmx-users] Re: REMD analysis   Mark Abraham
      • [gmx-users] Re: REMD analysis   francesco oteri
      • [gmx-users] Re: REMD analysis   bharat gupta
• [gmx-users] Solvent molecules within a certain distance of solute   Vishal Kumar Jaiswal
  • [gmx-users] Solvent molecules within a certain distance of solute   Erik Marklund
• [gmx-users] Re: Free energy of solvation about peptide   maggin
• [gmx-users] FW:   yakovenko_a at ukr.net
• [gmx-users] Effect of pressure coupling frequency on gpu simulations   Trayder
  • [gmx-users] Re: Effect of pressure coupling frequency on gpu simulations   Trayder
  • [gmx-users] Effect of pressure coupling frequency on gpu simulations   Mark Abraham
    • [gmx-users] Effect of pressure coupling frequency on gpu simulations   Trayder Thomas
      • [gmx-users] Effect of pressure coupling frequency on gpu simulations   Mark Abraham
• [gmx-users] parameter files for cholesteryl ester   Revthi Sanker
• [gmx-users] MSD and frequency of writing trajectories   Anna Akinshina
  • [gmx-users] MSD and frequency of writing trajectories   Erik Marklund
  • [gmx-users] MSD and frequency of writing trajectories   Mark Abraham
• [gmx-users] error in running g_dist   Arunima Shilpi
  • [gmx-users] error in running g_dist   Mark Abraham
  • [gmx-users] Re: error in running g_dist   Andrish Reddy
• [gmx-users] Free energy of solvation's .mdp of peptide   maggin
• [gmx-users] C6 & C12 parameters for non-bonded interactions using tables   Andrish Reddy
  • [gmx-users] C6 & C12 parameters for non-bonded interactions using tables   Mark Abraham
  • Aw: [gmx-users] C6 & C12 parameters for non-bonded interactions using tables   lloyd riggs
    • Aw: [gmx-users] C6 & C12 parameters for non-bonded interactions using tables   Andrish Reddy
• [gmx-users] COM coordinate fix   L.Liu at utwente.nl
• [gmx-users] Velocity autocorrelation problem   Yutian Yang
• [gmx-users] Re: MSD and frequency of writing trajectories   Yutian Yang
  • [gmx-users] Re: MSD and frequency of writing trajectories   Mark Abraham
    • [gmx-users] Re: MSD and frequency of writing trajectories   rajat desikan
      • [gmx-users] Re: MSD and frequency of writing trajectories   Mark Abraham
      • [gmx-users] Re: MSD and frequency of writing trajectories   rajat desikan
      • [gmx-users] Re: MSD and frequency of writing trajectories   Mark Abraham
• [gmx-users] Different Cutoff Options   PaulC
• [gmx-users] Re: REMD analysis   bharat gupta
• [gmx-users] the details about g_density   vigaryang
  • [gmx-users] the details about g_density   Justin Lemkul
    • [gmx-users] the details about g_density   vigaryang
      • [gmx-users] the details about g_density   Justin Lemkul
• [gmx-users] NVT and NPT for small peptide   maggin
  • [gmx-users] Re: NVT and NPT for small peptide   shika
    • [gmx-users] Re: NVT and NPT for small peptide   maggin
• [gmx-users] renumber residue number in file topology   Kieu Thu Nguyen
  • [gmx-users] renumber residue number in file topology   Mark Abraham
• [gmx-users] How to restrain dihedral angles to reserve the tacticity?   Wu Chaofu
  • [gmx-users] How to restrain dihedral angles to reserve the tacticity?   Abhishek Acharya
    • [gmx-users] Re: How to restrain dihedral angles to reserve the tacticity?   xiaowu759
      • [gmx-users] Re: How to restrain dihedral angles to reserve the tacticity?   Abhishek Acharya
      • [gmx-users] Re: How to restrain dihedral angles to reserve the tacticity?   Javier Cerezo
• [gmx-users] If your mails are rejected from the list   Rossen Apostolov
• [gmx-users] residue labeling in g_rmsf   Arunima Shilpi
  • [gmx-users] residue labeling in g_rmsf   Justin Lemkul
    • [gmx-users] residue labeling in g_rmsf   Tsjerk Wassenaar
  • [gmx-users] Re: residue labeling in g_rmsf   maggin
• [gmx-users] Why the shape of the molecules changed?   Bao Kai
  • [gmx-users] Why the shape of the molecules changed?   Justin Lemkul
  • [gmx-users] Why the shape of the molecules changed?   Dr. Vitaly Chaban
• [gmx-users] Why the shape of the molecules changed?   Bao Kai
  • [gmx-users] Why the shape of the molecules changed?   Justin Lemkul
• [gmx-users] mdrun generate a lot of files with #   mu xiaojia
  • [gmx-users] mdrun generate a lot of files with #   Justin Lemkul
    • [gmx-users] mdrun generate a lot of files with #   Mark Abraham
• [gmx-users] The effect of coulomb-modifier and vdw-modifier in Verlet cutoff scheme   Bin Liu
  • [gmx-users] The effect of coulomb-modifier and vdw-modifier in Verlet cutoff scheme   Mark Abraham
    • [gmx-users] The effect of coulomb-modifier and vdw-modifier in Verlet cutoff scheme   Mark Abraham
• [gmx-users] file not found   Humayun Arafat
  • [gmx-users] file not found   Mark Abraham
    • [gmx-users] file not found   Humayun Arafat
• [gmx-users] Re:The effect of coulomb-modifier and vdw-modifier in Verlet cutoff scheme   Bin Liu
  • [gmx-users] Re:The effect of coulomb-modifier and vdw-modifier in Verlet cutoff scheme   Mark Abraham
• [gmx-users] Have your ever got a real NVE simulation (good energy conservation) in gromacs?   cyberjhon
  • [gmx-users] Have your ever got a real NVE simulation (good energy conservation) in gromacs?   Mark Abraham
  • [gmx-users] Have your ever got a real NVE simulation (good energy conservation) in gromacs?   Erik Marklund
  • [gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?   cyberjhon
    • [gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?   Szilárd Páll
• [gmx-users] On using CO2 as solvent   Bao Kai
  • [gmx-users] On using CO2 as solvent   Justin Lemkul
• [gmx-users] tpr of extend simulation   maggin
  • [gmx-users] tpr of extend simulation   Mark Abraham
• [gmx-users] g_hbond   maggin
  • [gmx-users] g_hbond   CHEN Pan
    • [gmx-users] Re: g_hbond   maggin
    • [gmx-users] g_hbond   Erik Marklund
      • [gmx-users] Re: g_hbond   maggin
• [gmx-users] Re: Have your ever got a real NVE simulation (good energy conservation) in gromacs?   S. Alireza Bagherzadeh
• [gmx-users] REMD:subsystems are not compatible.   suhani nagpal
  • [gmx-users] REMD:subsystems are not compatible.   Mark Abraham
    • [gmx-users] REMD:subsystems are not compatible.   suhani nagpal
      • [gmx-users] REMD:subsystems are not compatible.   Mark Abraham
• [gmx-users] the "-dist" flag of g_hbond tool   CHEN Pan
  • [gmx-users] the "-dist" flag of g_hbond tool   Erik Marklund
    • [gmx-users] the "-dist" flag of g_hbond tool   CHEN Pan
      • [gmx-users] the "-dist" flag of g_hbond tool   Erik Marklund
      • [gmx-users] the "-dist" flag of g_hbond tool   CHEN Pan
      • [gmx-users] the "-dist" flag of g_hbond tool   Erik Marklund
      • Aw: Re: [gmx-users] the "-dist" flag of g_hbond tool   lloyd riggs
• [gmx-users] GPU-based workstation   James Starlight
  • [gmx-users] Re: GPU-based workstation   James Starlight
  • Aw: [gmx-users] GPU-based workstation   lloyd riggs
  • Aw: [gmx-users] GPU-based workstation   lloyd riggs
    • [gmx-users] GPU-based workstation   James Starlight
      • Aw: Re: [gmx-users] GPU-based workstation   lloyd riggs
      • Aw: Re: [gmx-users] GPU-based workstation   Broadbent, Richard
      • Aw: Re: [gmx-users] GPU-based workstation   James Starlight
      • Aw: Re: Re: [gmx-users] GPU-based workstation   lloyd riggs
      • Aw: Re: Re: [gmx-users] GPU-based workstation   lloyd riggs
      • [gmx-users] GPU-based workstation   James Starlight
      • Aw: Re: [gmx-users] GPU-based workstation   Szilárd Páll
      • [gmx-users] GPU-based workstation   Szilárd Páll
      • Aw: Re: Re: [gmx-users] GPU-based workstation   lloyd riggs
      • [gmx-users] GPU-based workstation   James Starlight
• [gmx-users] grommp problem in gromacs 4.6.1   cyberjhon
  • [gmx-users] grommp problem in gromacs 4.6.1   Mark Abraham
• [gmx-users] On pressure controlling   Bao Kai
  • [gmx-users] On pressure controlling   Justin Lemkul
• [gmx-users] mdrun outputs incorrect resnames   Reid Van Lehn
  • [gmx-users] mdrun outputs incorrect resnames   Mark Abraham
    • [gmx-users] mdrun outputs incorrect resnames   Tsjerk Wassenaar
      • [gmx-users] mdrun outputs incorrect resnames   Reid Van Lehn
• [gmx-users] Entropy   Yulian
• [gmx-users] AMBER99 P450 heme topology   Parker de Waal
• [gmx-users] Compiling GROMACS w CUDA 5.0 problem   Jernej Zidar
• [gmx-users] FEP of ion binding protein   Steven Neumann
  • [gmx-users] Re: FEP of ion binding protein   maggin
    • [gmx-users] Re: FEP of ion binding protein   Justin Lemkul
• [gmx-users] (no subject)   Ishwor Poudyal
• [gmx-users] how to get the epsilon and sigma values of CO   Ishwor Poudyal
  • [gmx-users] how to get the epsilon and sigma values of CO   Dr. Vitaly Chaban
• [gmx-users] Gromacs for Non biological systems   Jeya vimalan
  • [gmx-users] Gromacs for Non biological systems   Dr. Vitaly Chaban
• [gmx-users] Using many index file in one command line   Kieu Thu Nguyen
  • [gmx-users] Using many index file in one command line   Justin Lemkul
    • [gmx-users] Using many index file in one command line   Kieu Thu Nguyen
  • [gmx-users] Using many index file in one command line   Terry
• [gmx-users] Lennard Jones parameters   Ishwor
  • [gmx-users] Lennard Jones parameters   Justin Lemkul
• [gmx-users] Re: GPU-based workstation   Ehud Schreiber
  • [gmx-users] Re: GPU-based workstation   James Starlight
    • [gmx-users] Re: GPU-based workstation   Szilárd Páll
• [gmx-users] choice of forcefield   Revthi Sanker
  • [gmx-users] choice of forcefield   Dr. Vitaly Chaban
    • [gmx-users] choice of forcefield   massimo sandal
      • [gmx-users] choice of forcefield   David van der Spoel
      • [gmx-users] choice of forcefield   Revthi Sanker
      • [gmx-users] choice of forcefield   Mark Abraham
• [gmx-users] ion mutation in FEP   SEMRAN İPEK
• [gmx-users] About Compilation error in gromacs 4.6   vidhya sankar
  • [gmx-users] About Compilation error in gromacs 4.6   Mark Abraham
    • [gmx-users] About Compilation error in gromacs 4.6   Szilárd Páll
  • [gmx-users] About Compilation error in gromacs 4.6   Mirco Wahab
    • [gmx-users] About Compilation error in gromacs 4.6   Mark Abraham
• [gmx-users] About Warnings in Mdrun   vidhya sankar
  • [gmx-users] About Warnings in Mdrun   Justin Lemkul
  • [gmx-users] About Warnings in Mdrun   Mirco Wahab
• [gmx-users] Re: choice of force field -reg   Dr. Vitaly Chaban
  • [gmx-users] Re: choice of force field -reg   massimo sandal
• [gmx-users] Re: choice of force field -reg   David van der Spoel
• [gmx-users] arrange the atoms in sphere   dariush
  • [gmx-users] arrange the atoms in sphere   rajat desikan
• [gmx-users] subspace overlap   Miguel Ángel Mompeán García
• [gmx-users] Re: gmx-users Digest, Vol 109, Issue 153   Ayesha Fatima
• [gmx-users] How to choose bd_fric value in brownian dynamics   Mohan maruthi sena
  • [gmx-users] How to choose bd_fric value in brownian dynamics   Dr. Vitaly Chaban
    • [gmx-users] How to choose bd_fric value in brownian dynamics   Mohan maruthi sena
      • [gmx-users] How to choose bd_fric value in brownian dynamics   Dr. Vitaly Chaban
      • [gmx-users] g_covar -ascii   Payman Pirzadeh
• [gmx-users] Continue simulation from the specific time   Андрей Гончар
  • [gmx-users] Continue simulation from the specific time   Dr. Vitaly Chaban
    • [gmx-users] Continue simulation from the specific time   Dr. Vitaly Chaban
    • [gmx-users] Continue simulation from the specific time   Андрей Гончар
• [gmx-users] Re: choice of force field -reg   Dr. Vitaly Chaban
  • [gmx-users] Re: choice of force field -reg   Revthi Sanker
• [gmx-users] GBSA problem   susanta haldar
• [gmx-users] Extending simualtions   Fábio Filippi Matioli
  • [gmx-users] Extending simualtions   Dr. Vitaly Chaban
  • [gmx-users] Extending simualtions   Mark Abraham
• [gmx-users] (no subject)   Sathish Kumar
• [gmx-users] pulling simulations   Sathish Kumar
  • [gmx-users] pulling simulations   Dr. Vitaly Chaban
  • [gmx-users] pulling simulations   Justin Lemkul
• [gmx-users] Re: Extending simulations   Dr. Vitaly Chaban
  • [gmx-users] Re: Extending simulations   Dr. Vitaly Chaban
• [gmx-users] .GRO Formatting   Phil
  • [gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field   Dallas Warren
    • [gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field   Mark Abraham
      • [gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field   Dr. Vitaly Chaban
      • [gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field   Mark Abraham
      • [gmx-users] Difference between the electrostatic treatments PME/Cut-offs and Reaction Field   Dallas Warren
  • [gmx-users] .GRO Formatting   Dr. Vitaly Chaban
    • [gmx-users] .GRO Formatting   Tsjerk Wassenaar
• [gmx-users] Vritual Sites and simulation time-step   James Starlight
  • [gmx-users] Vritual Sites and simulation time-step   Mark Abraham
    • [gmx-users] Vritual Sites and simulation time-step   James Starlight
      • [gmx-users] Vritual Sites and simulation time-step   James Starlight
      • [gmx-users] Vritual Sites and simulation time-step   James Starlight
• [gmx-users] Overlap between PC motions   Miguel Ángel Mompeán García
  • [gmx-users] Overlap between PC motions   Tsjerk Wassenaar
    • [gmx-users] Overlap between PC motions   Miguel Ángel Mompeán García
      • [gmx-users] Overlap between PC motions   Tsjerk Wassenaar
• [gmx-users] Increasing performance of siumulation in cluster   Sainitin Donakonda
  • [gmx-users] Increasing performance of siumulation in cluster   Sainitin Donakonda
  • [gmx-users] Increasing performance of siumulation in cluster   Mark Abraham
    • [gmx-users] Increasing performance of siumulation in cluster   Sainitin Donakonda
      • [gmx-users] Increasing performance of siumulation in cluster   Mark Abraham
• [gmx-users] how to distribute CPU in GPU workstation?   Albert
• [gmx-users] umbrella sampling for two polymer interaction   gromacs query
  • Aw: [gmx-users] umbrella sampling for two polymer interaction   lloyd riggs
    • [gmx-users] umbrella sampling for two polymer interaction   gromacs query
• [gmx-users] Re: initial temperature ridiculously high   Valentina
• [gmx-users] About Compiler Option   vidhya sankar
  • [gmx-users] About Compiler Option   Erik Marklund
• [gmx-users] GROMACS 4.6.2 released   Mark Abraham
  • [gmx-users] GROMACS 4.6.2 released   Albert
    • [gmx-users] GROMACS 4.6.2 released   rajat desikan
    • [gmx-users] GROMACS 4.6.2 released   Mark Abraham
  • [gmx-users] Re: GROMACS 4.6.2 released   Mark Abraham
• [gmx-users] Free energy calculation: merge the topology of 2 molecules   Dejun Lin
  • Aw: [gmx-users] Free energy calculation: merge the topology of 2 molecules   lloyd riggs
    • [gmx-users] Free energy calculation: merge the topology of 2 molecules   Dejun Lin
• [gmx-users] AMBER99sb-ILDN charges for C-terminus GLY with COOH capping   santanu roy
• [gmx-users] query on replica exchange   Sanku M
  • [gmx-users] query on replica exchange   Mark Abraham
• [gmx-users] Re: g_x2top help   Valentina
• [gmx-users] Re: umbrella sampling for two polymer interaction   Thomas Schlesier
  • [gmx-users] Re: umbrella sampling for two polymer interaction   gromacs query
• [gmx-users] namd2gmx topology conversion tool   James Starlight
• [gmx-users] Dihedral Autocorrelation Function with negative values   Davide Mercadante
  • [gmx-users] Dihedral Autocorrelation Function with negative values   David van der Spoel
• [gmx-users] oxidized lipid - Peroxidated lipid   dariush
• [gmx-users] OPLS-AA to CHARMM conversion in gromacs ffnonbonded.itp   tarak karmakar
  • [gmx-users] Re: OPLS-AA to CHARMM conversion in gromacs ffnonbonded.itp   tarak karmakar
• [gmx-users] Re: umbrella sampling for two polymer interaction   Thomas Schlesier
  • [gmx-users] Re: umbrella sampling for two polymer interaction   gromacs query
• [gmx-users] Nose-Hover chains for membrane protein simulation   James Starlight
• [gmx-users] Domain Decomposition Error   Parker de Waal

Last message date: Fri May 31 23:59:01 CEST 2013
Archived on: Thu Nov 14 12:14:19 CET 2013

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