February 2014 Archives by thread

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

Starting: Sat Feb 1 00:06:54 CET 2014
Ending: Fri Feb 28 22:37:26 CET 2014
Messages: 601

• [gmx-users] multiple GPU on multiple nodes   cyberjhon
  • [gmx-users] multiple GPU on multiple nodes   Szilárd Páll
    • [gmx-users] multiple GPU on multiple nodes   cyberjhon
      • [gmx-users] multiple GPU on multiple nodes   Mark Abraham
      • [gmx-users] multiple GPU on multiple nodes   Szilárd Páll
      • [gmx-users] multiple GPU on multiple nodes   Mark Abraham
      • [gmx-users] multiple GPU on multiple nodes   Szilárd Páll
      • [gmx-users] multiple GPU on multiple nodes   cyberjhon
      • [gmx-users] multiple GPU on multiple nodes   Szilárd Páll
      • [gmx-users] multiple GPU on multiple nodes   cyberjhon
• [gmx-users] about soft core potentials and very high VdW   jhon michael espinosa duran
  • [gmx-users] about soft core potentials and very high VdW   Justin Lemkul
    • [gmx-users] about soft core potentials and very high VdW   Tsjerk Wassenaar
      • [gmx-users] about soft core potentials and very high VdW   cyberjhon
• [gmx-users] Umbrella Sampling   Justin Lemkul
• [gmx-users] coenzyme-protein complex   Justin Lemkul
  • [gmx-users] coenzyme-protein complex   Mostafa Javaheri
    • [gmx-users] coenzyme-protein complex   Justin Lemkul
  • [gmx-users] Single or Double precision   Mostafa Javaheri
    • [gmx-users] Single or Double precision   Mark Abraham
• [gmx-users] codes for non-bonded function selection (NBF)   Makoto Yoneya
  • [gmx-users] codes for non-bonded function selection (NBF)   Mark Abraham
  • [gmx-users] codes for non-bonded function selection (NBF)   Makoto Yoneya
• [gmx-users] Regarding DUM atom in Gromos force field   bipin singh
  • [gmx-users] Regarding DUM atom in Gromos force field   Mark Abraham
    • [gmx-users] Regarding DUM atom in Gromos force field   bipin singh
• [gmx-users] Error in minimisation   hasthi
  • [gmx-users] Error in minimisation   Justin Lemkul
• [gmx-users] pbc   kannan
• [gmx-users] pbc problem   Atila Petrosian
  • [gmx-users] pbc problem   Justin Lemkul
    • [gmx-users] pbc problem   Mark Abraham
• [gmx-users] Bond interaction exclusions   Xu Dong Huang
  • [gmx-users] Bond interaction exclusions   Justin Lemkul
    • [gmx-users] Bond interaction exclusions   Xu Dong Huang
      • [gmx-users] Bond interaction exclusions   Justin Lemkul
  • [gmx-users] Bond interaction exclusions   XAvier Periole
  • [gmx-users] Bond interaction exclusions   Mark Abraham
• [gmx-users] Simulating spherocylinders   Sanku M
  • [gmx-users] Simulating spherocylinders   Mark Abraham
• [gmx-users] simulating multiple molecules in a box   ibrahim khalil
  • [gmx-users] simulating multiple molecules in a box   Mark Abraham
• [gmx-users] Replica Exchange MD   bharat gupta
• [gmx-users] Spacing between adjacent umbrella sampling windows   Arunima Shilpi
  • [gmx-users] Spacing between adjacent umbrella sampling windows   Justin Lemkul
• [gmx-users] mixing tabulated potential with force field for the AdResS   Jakub Krajniak
  • [gmx-users] mixing tabulated potential with force field for the AdResS   Jakub Krajniak
• [gmx-users] leapfrog does not yet support Nose-Hoover chains   Mahboobeh Eslami
  • [gmx-users] leapfrog does not yet support Nose-Hoover chains   Mark Abraham
  • [gmx-users] leapfrog does not yet support Nose-Hoover chains   tarak karmakar
• [gmx-users] Use g_wham on 2D PMF   DAI, JIAN
  • [gmx-users] Use g_wham on 2D PMF   XAvier Periole
• [gmx-users] problem with tutorial KALP-15 in DPPC   serena
  • [gmx-users] problem with tutorial KALP-15 in DPPC   Justin Lemkul
  • [gmx-users] problem with tutorial KALP-15 in DPPC   tarak karmakar
• [gmx-users] question   nafas
  • [gmx-users] question   Justin Lemkul
  • [gmx-users] question   tarak karmakar
    • [gmx-users] question   Justin Lemkul
• [gmx-users] question   Justin Lemkul
  • [gmx-users] question   Thomas Piggot
• [gmx-users] Annealing doesn't work with Andersen thermostat?   William Welch
  • [gmx-users] Annealing doesn't work with Andersen thermostat?   Michael Shirts
• [gmx-users] intel GPU acceleration?   Albert
  • [gmx-users] intel GPU acceleration?   Tamas Horvath
    • [gmx-users] intel GPU acceleration?   Justin Lemkul
    • [gmx-users] intel GPU acceleration?   Szilárd Páll
• [gmx-users] Spacing between Umbrella sampling   Arunima Shilpi
  • [gmx-users] Spacing between Umbrella sampling   Justin Lemkul
• [gmx-users] OPLS force field issue....   Sidath Wijesinghe
  • [gmx-users] OPLS force field issue....   Justin Lemkul
    • [gmx-users] OPLS force field issue....   Sidath Wijesinghe
      • [gmx-users] OPLS force field issue....   Justin Lemkul
• [gmx-users] Replica Exchange MD   bharat gupta
• [gmx-users] wall problem   Albert
  • [gmx-users] wall problem   Justin Lemkul
    • [gmx-users] wall problem   Albert
    • [gmx-users] wall problem   Albert
      • [gmx-users] wall problem   Justin Lemkul
      • [gmx-users] wall problem   Albert
      • [gmx-users] wall problem   Justin Lemkul
      • [gmx-users] wall problem   Albert
• [gmx-users] AMBER99sb-ILDN - protonated C-terminus   Marieke Schor
  • [gmx-users] AMBER99sb-ILDN - protonated C-terminus   Justin Lemkul
• [gmx-users] Molecular volume from trajectory   Андрей Гончар
  • [gmx-users] Molecular volume from trajectory   Erik Marklund
  • [gmx-users] Molecular volume from trajectory   rajat desikan
• [gmx-users] Molecular volume from trajectory   ABEL Stephane 175950
  • [gmx-users] Molecular volume from trajectory   Андрей Гончар
• [gmx-users] question about gromacs   Andrew Bostick
  • [gmx-users] question about gromacs   Andrew Bostick
    • [gmx-users] question about gromacs   Justin Lemkul
  • [gmx-users] question about gromacs   Mark Abraham
• [gmx-users] DNA simulation with opls forcefield   Gurunath Katagi
• [gmx-users] TUBE - Lincs or bonds?   Steven Neumann
• [gmx-users] DNA with charmm27 works fine but why   gromacs query
  • [gmx-users] DNA with charmm27 works fine but why   Justin Lemkul
    • [gmx-users] DNA with charmm27 works fine but why   gromacs query
      • [gmx-users] DNA with charmm27 works fine but why   Justin Lemkul
      • [gmx-users] DNA with charmm27 works fine but why   gromacs query
      • [gmx-users] DNA with charmm27 works fine but why   Justin Lemkul
• [gmx-users] bonding problem in simulating multiple objects in the same box   ibrahim khalil
• [gmx-users] [gmx-developers] bonding problem in simulating multiple objects in the same box   Justin Lemkul
• [gmx-users] Old charmm force field   Sanku M
  • [gmx-users] Old charmm force field   Mark Abraham
    • [gmx-users] Old charmm force field   Justin Lemkul
• [gmx-users] Rigid nanotube   Steven Neumann
• [gmx-users] Replica Exchange Molecular Dynamics   bharat gupta
• [gmx-users] gdist: command not found   Chetan Mahajan
  • [gmx-users] gdist: command not found   Justin Lemkul
• [gmx-users] Custom urea topology   Gabriele Lanaro
  • [gmx-users] Custom urea topology   Justin Lemkul
    • [gmx-users] Custom urea topology   Gabriele Lanaro
      • [gmx-users] Custom urea topology   Justin Lemkul
      • [gmx-users] Custom urea topology   Mark Abraham
• [gmx-users] Regarding Free energy perturbation   bipin singh
• [gmx-users] lipids crashed   Albert
  • [gmx-users] lipids crashed   Justin Lemkul
    • [gmx-users] lipids crashed   Albert
• [gmx-users] There is no domain decomposition for nodes that is compatible   Steven Neumann
  • [gmx-users] There is no domain decomposition for nodes that is compatible   Steven Neumann
    • [gmx-users] There is no domain decomposition for nodes that is compatible   Justin Lemkul
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Steven Neumann
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Justin Lemkul
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Steven Neumann
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Justin Lemkul
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Steven Neumann
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Mark Abraham
      • [gmx-users] There is no domain decomposition for nodes that is compatible   Steven Neumann
• [gmx-users] position restraints   Gurunath Katagi
  • [gmx-users] position restraints   Steven Neumann
• [gmx-users] dna with charmm36   gromacs query
  • [gmx-users] dna with charmm36   Justin Lemkul
    • [gmx-users] dna with charmm36   gromacs query
• [gmx-users] lipids crashed   Justin Lemkul
• [gmx-users] Different "optimal pme grid ... coulomb cutoff" values from identical input files   yunshi11 .
  • [gmx-users] Different "optimal pme grid ... coulomb cutoff" values from identical input files   Mark Abraham
    • [gmx-users] Different "optimal pme grid ... coulomb cutoff" values from identical input files   yunshi11 .
      • [gmx-users] Different "optimal pme grid ... coulomb cutoff" values from identical input files   Szilárd Páll
      • [gmx-users] Different "optimal pme grid ... coulomb cutoff" values from identical input files   Mark Abraham
• [gmx-users] center of mass   Chetan Mahajan
  • [gmx-users] center of mass   Justin Lemkul
• [gmx-users] solvent-exclusion model for implicit solvent   didymos
  • [gmx-users] solvent-exclusion model for implicit solvent   Justin Lemkul
• [gmx-users] Since "nstlist has no effect on the accuracy"   yunshi11 .
  • [gmx-users] Since "nstlist has no effect on the accuracy"   Szilárd Páll
    • [gmx-users] Since "nstlist has no effect on the accuracy"   Szilárd Páll
      • [gmx-users] Since "nstlist has no effect on the accuracy"   Ivan Gladich
• [gmx-users] z always small for domain decomposition grid?   yunshi11 .
  • [gmx-users] z always small for domain decomposition grid?   Szilárd Páll
• [gmx-users] Problem with radius of gyration calculation   Jernej Zidar
  • [gmx-users] Problem with radius of gyration calculation   Justin Lemkul
    • [gmx-users] Problem with radius of gyration calculation   João Henriques
• [gmx-users] Problem with radius of gyration calculation   Ali Alizadeh
  • [gmx-users] Problem with radius of gyration calculation   Ali Alizadeh
• [gmx-users] about normal mode analysis   Ahmet yıldırım
  • [gmx-users] about normal mode analysis   Justin Lemkul
    • [gmx-users] about normal mode analysis   Gmail2
      • [gmx-users] about normal mode analysis   Justin Lemkul
• [gmx-users] Dynamic selections   Андрей Гончар
  • [gmx-users] Dynamic selections   Mark Abraham
• [gmx-users] Forcefield conversion script for POPC lipids   Erik Marklund
  • [gmx-users] Forcefield conversion script for POPC lipids   Thomas Piggot
    • [gmx-users] Forcefield conversion script for POPC lipids   Erik Marklund
• [gmx-users] Simulations with Nitroxide Spin Label   akk5r
  • [gmx-users] Simulations with Nitroxide Spin Label   Mark Abraham
• [gmx-users] Shifting in Verlet cut-off schemes?   yunshi11 .
• [gmx-users] gromacs.org_gmx-users Digest, Vol 118, Issue 10   William Welch
  • [gmx-users] gromacs.org_gmx-users Digest, Vol 118, Issue 10   Rossen Apostolov
• [gmx-users] [SOLVED] Problem with radius of gyration calculation   Jernej Zidar
• [gmx-users] error in g_wham   Arunima Shilpi
  • [gmx-users] error in g_wham   Justin Lemkul
• [gmx-users] Zero LJ energies during Free energy perturbation   bipin singh
  • [gmx-users] Zero LJ energies during Free energy perturbation   Justin Lemkul
    • [gmx-users] Zero LJ energies during Free energy perturbation   bipin singh
• [gmx-users] Reg No error in output   vidhya sankar
  • [gmx-users] Reg No error in output   Justin Lemkul
• [gmx-users] g_helixorient help   rajat desikan
• [gmx-users] g_cluster   Mehmet Ozbil
  • [gmx-users] g_cluster   Tsjerk Wassenaar
    • [gmx-users] g_cluster   João Henriques
      • [gmx-users] g_cluster   Mark Abraham
      • [gmx-users] g_cluster   João Henriques
• [gmx-users] g_principal -- bug or very bad choice of filenames   Antonio Baptista
  • [gmx-users] g_principal -- bug or very bad choice of filenames   Justin Lemkul
    • [gmx-users] g_principal -- bug or very bad choice of filenames   Antonio Baptista
      • [gmx-users] g_principal -- bug or very bad choice of filenames   Mark Abraham
      • [gmx-users] g_principal -- bug or very bad choice of filenames   Antonio Baptista
• [gmx-users] Electrostatic Acting on a Residue   mvcdelacerna
• [gmx-users] error g_wham   Arunima Shilpi
  • [gmx-users] error g_wham   Justin Lemkul
• [gmx-users] Free energy calculation problems (bug?)   Олег Титов
  • [gmx-users] Free energy calculation problems (bug?)   Michael Shirts
    • [gmx-users] Free energy calculation problems (bug?)   Олег Титов
    • [gmx-users] Free energy calculation problems (bug?)   Олег Титов
      • [gmx-users] Free energy calculation problems (bug?)   asaffarhi at post.tau.ac.il
• [gmx-users] spliting trajectory g_hbond -contact   Kavyashree M
  • [gmx-users] spliting trajectory g_hbond -contact   Justin Lemkul
  • [gmx-users] spliting trajectory g_hbond -contact   Mark Abraham
    • [gmx-users] spliting trajectory g_hbond -contact   Kavyashree M
• [gmx-users] g_tcaf issue   Jones de Andrade
• [gmx-users] strange do_dssp error   rajat desikan
  • [gmx-users] strange do_dssp error   rajat desikan
• [gmx-users] Peptide orientation   pratibha
  • [gmx-users] Peptide orientation   Justin Lemkul
• [gmx-users] Trying to use user-defined potentials but getting out of range error   Davide Mercadante
  • [gmx-users] Trying to use user-defined potentials but getting out of range error   Justin Lemkul
• [gmx-users] Adding Born Radii for implicit solvent MD   nichith
• [gmx-users] Hydrogen bond with chlorine   Dhawal Shah
  • [gmx-users] Hydrogen bond with chlorine   Erik Marklund
    • [gmx-users] Hydrogen bond with chlorine   Dhawal Shah
      • [gmx-users] Hydrogen bond with chlorine   Erik Marklund
  • [gmx-users] Hydrogen bond with chlorine   Jianguo Li
    • [gmx-users] Hydrogen bond with chlorine   Justin Lemkul
• [gmx-users] gromacs 4.6.4 query   Chaitali Chandratre
  • [gmx-users] gromacs 4.6.4 query   Szilárd Páll
    • [gmx-users] gromacs 4.6.4 query   Chaitali Chandratre
      • [gmx-users] gromacs 4.6.4 query   Szilárd Páll
      • [gmx-users] gromacs 4.6.4 query   Chaitali Chandratre
      • [gmx-users] gromacs 4.6.4 query   Mark Abraham
• [gmx-users] Fwd: Implicit solvent simulation   prasun kumar
  • [gmx-users] Fwd: Implicit solvent simulation   Justin Lemkul
    • [gmx-users] Fwd: Implicit solvent simulation   prasun kumar
    • [gmx-users] Fwd: Implicit solvent simulation   prasun kumar
      • [gmx-users] Fwd: Implicit solvent simulation   Justin Lemkul
• [gmx-users] TFE-water homogeneous system -NPT   Archana Sonawani-Jagtap
  • [gmx-users] TFE-water homogeneous system -NPT   Justin Lemkul
  • [gmx-users] TFE-water homogeneous system -NPT   João Henriques
• [gmx-users] installation and fftw3.h   Peter Palenchar
  • [gmx-users] installation and fftw3.h   Christian Wagner
• [gmx-users] free energy calculations for reference state for constant pH MD simulations...   Mehmet Ozbil
  • [gmx-users] free energy calculations for reference state for constant pH MD simulations...   Justin Lemkul
    • [gmx-users] free energy calculations for reference state for constant pH MD simulations...   Mehmet Ozbil
      • [gmx-users] free energy calculations for reference state for constant pH MD simulations...   Justin Lemkul
      • [gmx-users] free energy calculations for reference state for constant pH MD simulations...   Ozbil, Mehmet
      • [gmx-users] free energy calculations for reference state for constant pH MD simulations...   Justin Lemkul
• [gmx-users] g_enermat: group.dat file   shivangi nangia
  • [gmx-users] g_enermat: group.dat file   Justin Lemkul
    • [gmx-users] g_enermat: group.dat file   shivangi nangia
      • [gmx-users] g_enermat: group.dat file   Justin Lemkul
• [gmx-users] Outputting Hessian related information   Nik A
• [gmx-users] question about g_density   jhosamelly
  • [gmx-users] question about g_density   Tsjerk Wassenaar
    • [gmx-users] question about g_density   jhosamelly
      • [gmx-users] question about g_density   Justin Lemkul
• [gmx-users] Validation of molecular dynamic simulation results   ananyachatterjee
  • [gmx-users] Validation of molecular dynamic simulation results   João Henriques
    • [gmx-users] Validation of molecular dynamic simulation results   ananyachatterjee
      • [gmx-users] Validation of molecular dynamic simulation results   João Henriques
      • [gmx-users] Validation of molecular dynamic simulation results   ananyachatterjee
      • [gmx-users] Validation of molecular dynamic simulation results   João Henriques
      • [gmx-users] Validation of molecular dynamic simulation results   Tsjerk Wassenaar
      • [gmx-users] Validation of molecular dynamic simulation results   Amjad Farooq
      • [gmx-users] Validation of molecular dynamic simulation results   Marcelo Depólo
      • [gmx-users] Validation of molecular dynamic simulation results   Justin Lemkul
• [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   unitALX
  • [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   Szilárd Páll
    • [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   unitALX
    • [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   Piggot T.
  • [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   Mark Abraham
    • [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   Tsjerk Wassenaar
• [gmx-users] AMBER03 force field for protein-ligand complex   Mahboobeh Eslami
• [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   unitALX
  • [gmx-users] "Justifying" 4fs production runs after 1fs equilibrations?   Thomas Piggot
• [gmx-users] peptide aggregation   Shine A
  • [gmx-users] peptide aggregation   Justin Lemkul
• [gmx-users] Protein - Ligand simulation   lucaam86
  • [gmx-users] Protein - Ligand simulation   Aldo Segura
    • [gmx-users] Protein - Ligand simulation   Justin Lemkul
      • [gmx-users] Protein - Ligand simulation   lucaam86
      • [gmx-users] Protein - Ligand simulation   Justin Lemkul
• [gmx-users] MM-GB/SA analysis in Gromacs   richa
• [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Sandipan Dutta
  • [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Justin Lemkul
    • [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Sandipan Dutta
      • [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Justin Lemkul
• [gmx-users] (no subject)   nafas
  • [gmx-users] (no subject)   nafas
• [gmx-users] question   nafas
  • [gmx-users] question   Justin Lemkul
• [gmx-users] GPU job often tailed   Albert
  • [gmx-users] GPU job often tailed   Szilárd Páll
    • [gmx-users] GPU job often tailed   Albert
      • [gmx-users] GPU job often tailed   Szilárd Páll
• [gmx-users] question   Justin Lemkul
• [gmx-users] Number of coordinate in pr.top and solv.gro not matching   mabbasi
  • [gmx-users] Number of coordinate in pr.top and solv.gro not matching   Justin Lemkul
• [gmx-users] Opinions on Copernicus to streamline Gromacs workflows?   ms
• [gmx-users] counter ion and charged polymer in gas-phase   Sanku M
• [gmx-users] .gro File manipulation   Andres Ortega
  • [gmx-users] .gro File manipulation   Mark Abraham
    • [gmx-users] .gro File manipulation   Andres Ortega Guerrero
      • [gmx-users] .gro File manipulation   Mark Abraham
• [gmx-users] Water naming   Kavyashree M
  • [gmx-users] Water naming   Erik Marklund
    • [gmx-users] Water naming   Kavyashree M
      • [gmx-users] Water naming   Mark Abraham
      • [gmx-users] Water naming   Erik Marklund
      • [gmx-users] Water naming   Kavyashree M
      • [gmx-users] Water naming   Kavyashree M
• [gmx-users] PBC problem after MD   SEMRAN İPEK
  • [gmx-users] PBC problem after MD   Mark Abraham
  • [gmx-users] PBC problem after MD   kannan
    • [gmx-users] PBC problem after MD   ipek
  • [gmx-users] PBC problem after MD   SEMRAN İPEK
• [gmx-users] Issues running Gromacs with MPI/OpenMP in cpu cluster   Mousumi Bhattacharyya
  • [gmx-users] Issues running Gromacs with MPI/OpenMP in cpu cluster   Carsten Kutzner
• [gmx-users] Issues running Gromacs with MPI/OpenMP in cpu cluster   Thomas Schlesier
  • [gmx-users] Issues running Gromacs with MPI/OpenMP in cpu cluster   Szilárd Páll
• [gmx-users] g_hbond and index   Ricardo O. S. Soares
• [gmx-users] g_rms -dist option   Kavyashree M
  • [gmx-users] g_rms -dist option   Justin Lemkul
    • [gmx-users] g_rms -dist option   Kavyashree M
• [gmx-users] Simulations in extreme conditions   CipPruteanu
  • [gmx-users] Simulations in extreme conditions   Justin Lemkul
    • [gmx-users] Simulations in extreme conditions   CipPruteanu
      • [gmx-users] Simulations in extreme conditions   Justin Lemkul
  • [gmx-users] Simulations in extreme conditions   Dr. Vitaly Chaban
    • [gmx-users] Simulations in extreme conditions   CipPruteanu
      • [gmx-users] Simulations in extreme conditions   Dr. Vitaly Chaban
• [gmx-users] Warning: atom is missing in residue   Ehsan Sadeghi
  • [gmx-users] Warning: atom is missing in residue   Justin Lemkul
    • [gmx-users] Warning: atom is missing in residue   ehs
      • [gmx-users] Warning: atom is missing in residue   Justin Lemkul
• [gmx-users] Warning: atom is missing in residue   ehs
• [gmx-users] order parameter   rankinb
  • [gmx-users] order parameter   Justin Lemkul
• [gmx-users] order parameter   rankinb
  • [gmx-users] order parameter   Justin Lemkul
• [gmx-users] charges in vaccum simulations   pratibha
• [gmx-users] RMSF per residue   Saman Shahriyari
  • [gmx-users] RMSF per residue   Justin Lemkul
• [gmx-users] Error in MD Simulation...   Kalyanashis
  • [gmx-users] Error in MD Simulation...   Justin Lemkul
• [gmx-users] Simulations in extreme conditions   Dr. Vitaly Chaban
  • [gmx-users] Simulations in extreme conditions   CipPruteanu
• [gmx-users] Water naming   Kavyashree M
• [gmx-users] Umbrella Sampling between Nanotubes   Steven Neumann
  • [gmx-users] Umbrella Sampling between Nanotubes   Dr. Vitaly Chaban
    • [gmx-users] Umbrella Sampling between Nanotubes   Steven Neumann
• [gmx-users] parameters problem   Nidhi Katyal
  • [gmx-users] parameters problem   Mark Abraham
  • [gmx-users] parameters problem   Justin Lemkul
• [gmx-users] Type of function for bond or bend in SPC/E or TIP3P model   leila salimi
  • [gmx-users] Type of function for bond or bend in SPC/E or TIP3P model   Mark Abraham
    • [gmx-users] Type of function for bond or bend in SPC/E or TIP3P model   leila salimi
      • [gmx-users] Type of function for bond or bend in SPC/E or TIP3P model   Mark Abraham
• [gmx-users] Type of function for bond or bend in SPC/E or TIP3P model   leila
• [gmx-users] Bonds/constraits betweeen two moleculetypes?   Steven Neumann
  • [gmx-users] Bonds/constraits betweeen two moleculetypes?   Mark Abraham
    • [gmx-users] Bonds/constraits betweeen two moleculetypes?   Steven Neumann
  • [gmx-users] Bonds/constraits betweeen two moleculetypes?   Dr. Vitaly Chaban
• [gmx-users] kinetic energy distribution with and without constraints   unitALX
• [gmx-users] g_cluster failing   Davide Mercadante
  • [gmx-users] g_cluster failing   Mark Abraham
• [gmx-users] Nonsymetric molecule across pbc   Steven Neumann
  • [gmx-users] Nonsymetric molecule across pbc   Justin Lemkul
    • [gmx-users] Nonsymetric molecule across pbc   Steven Neumann
      • [gmx-users] Nonsymetric molecule across pbc   Justin Lemkul
      • [gmx-users] Nonsymetric molecule across pbc   Steven Neumann
• [gmx-users] A new script to read hbmap from g_hbond   Ricardo O. S. Soares
  • [gmx-users] A new script to read hbmap from g_hbond   Erik Marklund
• [gmx-users] Nonsymetric molecule across pbc   Steven Neumann
  • [gmx-users] Nonsymetric molecule across pbc   Justin Lemkul
    • [gmx-users] Nonsymetric molecule across pbc   Steven Neumann
• [gmx-users] (Implicit solvation)Initial temperature changes to 0 K   nichith
  • [gmx-users] (Implicit solvation)Initial temperature changes to 0 K   Justin Lemkul
• [gmx-users] gromacs.org_gmx-users Digest, Vol 118, Issue 73   Raghunath Satpathy
• [gmx-users] position restraint during NVT equllibration   sunyeping
  • [gmx-users] position restraint during NVT equllibration   Justin Lemkul
    • [gmx-users] 答复： position restraint during NVT equllibration   sunyeping
• [gmx-users] Forcefield with halogen bonding treatments   Dario Corrada
  • [gmx-users] Forcefield with halogen bonding treatments   Justin Lemkul
• [gmx-users] question about variables in calc_f_el() in sim_util.c   Bernhard Reuter
• [gmx-users] question about variables in calc_f_el() in sim_util.c   Bernhard Reuter
• [gmx-users] RMSD of a structure (was: gromacs.org_gmx-users Digest, Vol 118, Issue 73)   Justin Lemkul
• [gmx-users] 答复： position restraint during NVT equllibration   Justin Lemkul
• [gmx-users] two ligand itp file from ACPYPE   SEMRAN İPEK
  • [gmx-users] two ligand itp file from ACPYPE   Justin Lemkul
    • [gmx-users] two ligand itp file from ACPYPE   ipek
      • [gmx-users] two ligand itp file from ACPYPE   Justin Lemkul
      • [gmx-users] two ligand itp file from ACPYPE   ipek
• [gmx-users] partial charge and LJ parameters for CH3 in gromos forcefields   leila salimi
  • [gmx-users] partial charge and LJ parameters for CH3 in gromos forcefields   Justin Lemkul
• [gmx-users] Free energy calculation of multiple solutes   Jeff Chen
  • [gmx-users] Free energy calculation of multiple solutes   Justin Lemkul
    • [gmx-users] Free energy calculation of multiple solutes   Jeff Chen
      • [gmx-users] Free energy calculation of multiple solutes   Justin Lemkul
• [gmx-users] Cationic Dummy atom method   Williams Ernesto Miranda Delgado
  • [gmx-users] Cationic Dummy atom method   Justin Lemkul
    • [gmx-users] Cationic Dummy atom method   andrea
• [gmx-users] Follow up (How to define pull-init for two pull groups) How to concatenate pullx.xvg files   Rini Gupta
  • [gmx-users] Follow up (How to define pull-init for two pull groups) How to concatenate pullx.xvg files   Justin Lemkul
• [gmx-users] Is it possible to output the force/energy associated with each position restraint?   Ling Liu
  • [gmx-users] Is it possible to output the force/energy associated with each position restraint?   Justin Lemkul
    • [gmx-users] Is it possible to output the force/energy associated with each position restraint?   Mark Abraham
• [gmx-users] Dihedral force constants   Dr. Ayan Datta
  • [gmx-users] Dihedral force constants   bipin singh
• [gmx-users] Standard residue of C4S shown as missing in residue topology database   Libin
  • [gmx-users] Standard residue of C4S shown as missing in residue topology database   Justin Lemkul
• [gmx-users] Gromacs insatallation on centos 6   Archana Sonawani-Jagtap
  • [gmx-users] Gromacs insatallation on centos 6   Justin Lemkul
    • [gmx-users] Gromacs insatallation on centos 6   Archana Sonawani-Jagtap
      • [gmx-users] Gromacs insatallation on centos 6   Mirco Wahab
• [gmx-users] PMF plot against distance   Arunima Shilpi
  • [gmx-users] PMF plot against distance   Justin Lemkul
• [gmx-users] Fwd: Segmentation fault with mdrun   Pavan Kumar
  • [gmx-users] Fwd: Segmentation fault with mdrun   Mark Abraham
• [gmx-users] conversion xtc to xyz format with openbabel   ABEL Stephane 175950
  • [gmx-users] conversion xtc to xyz format with openbabel   Dr. Vitaly Chaban
    • [gmx-users] conversion xtc to xyz format with openbabel   Mark Abraham
• [gmx-users] Is cholesterol model available in Charmm36 ff?   Davit Hakobyan
  • [gmx-users] Is cholesterol model available in Charmm36 ff?   Justin Lemkul
• [gmx-users] Regarding error after equilibration of protein in membrane using g_membed   shalini.s at iitg.ernet.in
  • [gmx-users] Regarding error after equilibration of protein in membrane using g_membed   Justin Lemkul
    • [gmx-users] Regarding error after equilibration of protein in membrane using g_membed   shalini.s at iitg.ernet.in
      • [gmx-users] Regarding error after equilibration of protein in membrane using g_membed   Justin Lemkul
      • [gmx-users] Regarding error after equilibration of protein in membrane using g_membed   shalini.s at iitg.ernet.in
• [gmx-users] Segmentation Fault with mdrun_mpi   Pavan Kumar
  • [gmx-users] hybrid CPU/GPU nodes   Gloria Saracino
    • [gmx-users] hybrid CPU/GPU nodes   Szilárd Páll
• [gmx-users] Cationic Dummy atom method   Williams Ernesto Miranda Delgado
• [gmx-users] parameters of ligand for force field OPLS   Mahboobeh Eslami
  • [gmx-users] parameters of ligand for force field OPLS   andrea
  • [gmx-users] parameters of ligand for force field OPLS   andrea
• [gmx-users] Regarding error after equilibration of protein in membrane using g_membed   Justin Lemkul
• [gmx-users] Public server of gromacs to share my files   Arunima Shilpi
  • [gmx-users] Public server of gromacs to share my files   Justin Lemkul
• [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Yogendra Ramtirtha
  • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Pavan Kumar
    • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Yogendra Ramtirtha
      • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Yogendra Ramtirtha
      • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Justin Lemkul
      • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Yogendra Ramtirtha
      • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Mark Abraham
      • [gmx-users] Guidance on how to install Gromacs-5.0-beta2   Yogendra Ramtirtha
• [gmx-users] aMD for Gromacs?   Albert
  • [gmx-users] aMD for Gromacs?   Albert
    • [gmx-users] aMD for Gromacs?   Justin Lemkul
      • [gmx-users] aMD for Gromacs?   Michael Shirts
      • [gmx-users] aMD for Gromacs?   Francis Jing
      • [gmx-users] aMD for Gromacs?   Michael Shirts
      • [gmx-users] aMD for Gromacs?   Albert
• [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Justin Lemkul
  • [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Sandipan Dutta
    • [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Justin Lemkul
      • [gmx-users] Exclude Coulomb interactions among certain atoms in SWM4 water molecule   Sandipan Dutta
• [gmx-users] hybrid CPU/GPU nodes   Szilárd Páll
  • [gmx-users] hybrid CPU/GPU nodes   Gloria Saracino
• [gmx-users] Add additional LJ to certain atom pair- experience and a funny result   jia jia
  • [gmx-users] Add additional LJ to certain atom pair- experience and a funny result   Mark Abraham
    • [gmx-users] Add additional LJ to certain atom pair- experience and a funny result   jia jia
• [gmx-users] Crashes when doing free energy due to pressure and LINCS warnings   Matteo Aldeghi
• [gmx-users] Temperature coupling   Marcelo Vanean
  • [gmx-users] Temperature coupling   Dr. Vitaly Chaban
    • [gmx-users] Temperature coupling   Michael Shirts
  • [gmx-users] Temperature coupling   Marcelo Vanean
    • [gmx-users] Temperature coupling   Marcelo Vanean
      • [gmx-users] Temperature coupling   Marcelo Vanean
      • [gmx-users] Temperature coupling   Michael Shirts
      • [gmx-users] Temperature coupling   Marcelo Vanean
    • [gmx-users] Temperature coupling   Dr. Vitaly Chaban
• [gmx-users] protein-cnt   maryam haji
  • [gmx-users] protein-cnt   Dr. Vitaly Chaban
    • [gmx-users] protein-cnt   Justin Lemkul
• [gmx-users] Adding TPO and SEP to G53a6 Forcefield   lalithkumar
  • [gmx-users] Adding TPO and SEP to G53a6 Forcefield   Justin Lemkul
    • [gmx-users] Adding TPO and SEP to G53a6 Forcefield   lalithkumar
      • [gmx-users] Adding TPO and SEP to G53a6 Forcefield   Justin Lemkul
• [gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)   João M. Damas
  • [gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)   David van der Spoel
    • [gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)   João M. Damas
      • [gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)   Teemu Murtola
      • [gmx-users] g_sas: unable to reproduce data from original article of the DCLM (Eisenhaber1995)   Teemu Murtola
• [gmx-users] Periodic Boundary removal in Coarse Grains Simulations   Nikhil Agrawal
  • [gmx-users] Periodic Boundary removal in Coarse Grains Simulations   Justin Lemkul
  • [gmx-users] Periodic Boundary removal in Coarse Grains Simulations   Dr. Vitaly Chaban
• [gmx-users] Interaction energy of system as a function of the interface area   maryam haji
  • [gmx-users] Interaction energy of system as a function of the interface area   Dr. Vitaly Chaban
  • [gmx-users] Interaction energy of system as a function of the interface area   Justin Lemkul
• [gmx-users] conversion xtc to xyz format with openbabel   ABEL Stephane 175950
  • [gmx-users] conversion xtc to xyz format with openbabel   Mark Abraham
• [gmx-users] Dubious results with NPT   sujith
  • [gmx-users] Dubious results with NPT   Justin Lemkul
    • [gmx-users] Dubious results with NPT   Dr. Vitaly Chaban
      • [gmx-users] Dubious results with NPT   sujith ks
      • [gmx-users] Dubious results with NPT   sujithkakkat .
      • [gmx-users] Dubious results with NPT   Justin Lemkul
• [gmx-users] Severe error with NPT   sujithkakkat .
• [gmx-users] Binding energy of membrane protein to the membrane lipids   sojovictor
  • [gmx-users] Binding energy of membrane protein to the membrane lipids   Justin Lemkul
    • [gmx-users] Binding energy of membrane protein to the membrane lipids   sojovictor
      • [gmx-users] Binding energy of membrane protein to the membrane lipids   Justin Lemkul
      • [gmx-users] Binding energy of membrane protein to the membrane lipids   sojovictor
• [gmx-users] Long trajectory split   Marcelo Depólo
  • [gmx-users] Long trajectory split   Justin Lemkul
    • [gmx-users] Long trajectory split   Marcelo Depólo
      • [gmx-users] Long trajectory split   Justin Lemkul
      • [gmx-users] Long trajectory split   Marcelo Depólo
      • [gmx-users] Long trajectory split   Dr. Vitaly Chaban
      • [gmx-users] Long trajectory split   Marcelo Depólo
      • [gmx-users] Long trajectory split   Justin Lemkul
      • [gmx-users] Long trajectory split   Justin Lemkul
      • [gmx-users] Long trajectory split   Marcelo Depólo
      • [gmx-users] Long trajectory split   Mark Abraham
      • [gmx-users] Long trajectory split   Marcelo Depólo
      • [gmx-users] Long trajectory split   Dr. Vitaly Chaban
      • [gmx-users] Long trajectory split   Marcelo Depólo
      • [gmx-users] Long trajectory split   Mark Abraham
      • [gmx-users] Long trajectory split   Dr. Vitaly Chaban
      • [gmx-users] Long trajectory split   Mark Abraham
• [gmx-users] Temperature coupling   Marcelo Vanean
  • [gmx-users] Temperature coupling   Dr. Vitaly Chaban
  • [gmx-users] Temperature coupling   Mark Abraham
• [gmx-users] FYI: How to install Gromacs 4.6.5 on Windows 7   Christian Wagner
  • [gmx-users] FYI: How to install Gromacs 4.6.5 on Windows 7: keep cygwin packages 1.7.1-2 for OpenMPI   Christian Wagner
• [gmx-users] REMD slow's down drastically   Singam Karthick
  • [gmx-users] REMD slow's down drastically   Francis Jing
  • [gmx-users] REMD slow's down drastically   Dr. Vitaly Chaban
  • [gmx-users] REMD slow's down drastically   Singam Karthick
    • [gmx-users] REMD slow's down drastically   Francis Jing
  • [gmx-users] REMD slow's down drastically   Mark Abraham
  • [gmx-users] REMD slow's down drastically   Christopher Neale
    • [gmx-users] REMD slow's down drastically   Mark Abraham
      • [gmx-users] REMD slow's down drastically   Christopher Neale
      • [gmx-users] REMD slow's down drastically   Mark Abraham
• [gmx-users] Position restraints   davhak
  • [gmx-users] Position restraints   Justin Lemkul
• [gmx-users] gromacs.org_gmx-users Digest, Vol 118, Issue 104   Singam Karthick
• [gmx-users] interaction energy   maryam haji
  • [gmx-users] interaction energy   Justin Lemkul
• [gmx-users] Error with g_bar   Jong Wha Lee
• [gmx-users] gromacs5.0-beta2 version installing error   JuYeon
  • [gmx-users] gromacs5.0-beta2 version installing error   Mark Abraham
• [gmx-users] C-terminus residue name in Gromos43a1   Francesca Vitalini
  • [gmx-users] C-terminus residue name in Gromos43a1   Justin Lemkul
    • [gmx-users] C-terminus residue name in Gromos43a1   Francesca Vitalini
      • [gmx-users] C-terminus residue name in Gromos43a1   Justin Lemkul
      • [gmx-users] C-terminus residue name in Gromos43a1   Francesca Vitalini
      • [gmx-users] C-terminus residue name in Gromos43a1   Justin Lemkul
      • [gmx-users] C-terminus residue name in Gromos43a1   Francesca Vitalini
      • [gmx-users] C-terminus residue name in Gromos43a1   Justin Lemkul
      • [gmx-users] C-terminus residue name in Gromos43a1   Francesca Vitalini
      • [gmx-users] C-terminus residue name in Gromos43a1   Justin Lemkul
      • [gmx-users] C-terminus residue name in Gromos43a1   fra
• [gmx-users] (Implicit Solvation) Effect of van der waal radii on dynamics of ion   nichith
  • [gmx-users] (Implicit Solvation) Effect of van der waal radii on dynamics of ion   Mark Abraham
• [gmx-users] Dubious results with NPT   Dr. Vitaly Chaban
• [gmx-users] Binning of Free Energy landscapes   Ankita Naithani
  • [gmx-users] Binning of Free Energy landscapes   Justin Lemkul
    • [gmx-users] Binning of Free Energy landscapes   Ankita Naithani
      • [gmx-users] Binning of Free Energy landscapes   Justin Lemkul
• [gmx-users] Combine parts   Hassan Aaryapour
  • [gmx-users] Combine parts   Chandan Choudhury
• [gmx-users] Dubious results with NPT   Dr. Vitaly Chaban
  • [gmx-users] Dubious results with NPT   Michael Shirts
    • [gmx-users] Dubious results with NPT   Dr. Vitaly Chaban
      • [gmx-users] Dubious results with NPT   Michael Shirts
• [gmx-users] User-defined Potentials in Gromacs   cchan2242-c
  • [gmx-users] User-defined Potentials in Gromacs   Francis Jing
    • [gmx-users] User-defined Potentials in Gromacs   Dr. Vitaly Chaban
• [gmx-users] difference in potenital energy on desktop and server run   gupta.rakesh082
  • [gmx-users] difference in potenital energy on desktop and server run   Justin Lemkul
    • [gmx-users] difference in potenital energy on desktop and server run   gupta.rakesh082
      • [gmx-users] difference in potenital energy on desktop and server run   Justin Lemkul
      • [gmx-users] difference in potenital energy on desktop and server run   gupta.rakesh082
      • [gmx-users] difference in potenital energy on desktop and server run   gupta.rakesh082
      • [gmx-users] difference in potenital energy on desktop and server run   Dr. Vitaly Chaban
      • [gmx-users] difference in potenital energy on desktop and server run   gupta.rakesh082
      • [gmx-users] difference in potenital energy on desktop and server run   Justin Lemkul
      • [gmx-users] difference in potenital energy on desktop and server run   gupta.rakesh082
      • [gmx-users] difference in potenital energy on desktop and server run   Justin Lemkul
      • [gmx-users] difference in potenital energy on desktop and server run   Mirco Wahab
• [gmx-users] please guide me through the confusing gromacs results!!!   delara aghaie
  • [gmx-users] please guide me through the confusing gromacs results!!!   Justin Lemkul
  • [gmx-users] please guide me through the confusing gromacs results!!!   Dr. Vitaly Chaban
• [gmx-users] how to increase vacuum thickness in a periodic system   decaiyu
  • [gmx-users] how to increase vacuum thickness in a periodic system   Dr. Vitaly Chaban
• [gmx-users] Martini Lo-phase seems gel-like   David Ackerman
• [gmx-users] Martini Lo-phase has gel-like properties   David Ackerman
• [gmx-users] Regarding trjorder   Venkat Reddy
• [gmx-users] (no subject)   abhijit Kayal
  • [gmx-users] (no subject)   Justin Lemkul
    • [gmx-users] (no subject)   abhijit Kayal
      • [gmx-users] (no subject)   Justin Lemkul
• [gmx-users] Can i use GPU for my desktop computer   xiao
  • [gmx-users] Can i use GPU for my desktop computer   Szilárd Páll
• [gmx-users] ref_t and gen_temp   Turgay Cakmak
  • [gmx-users] ref_t and gen_temp   Justin Lemkul
• [gmx-users] xpm2ps   Nidhi Katyal
  • [gmx-users] xpm2ps   David van der Spoel
• [gmx-users] PME   kiana moghaddam
  • [gmx-users] PME   Mark Abraham
• [gmx-users] Two-body Bonded Distance   jolayfield

Last message date: Fri Feb 28 22:37:26 CET 2014
Archived on: Fri Feb 28 22:37:27 CET 2014

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