July 2013 Archives by thread

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Starting: Mon Jul 1 00:41:21 CEST 2013
Ending: Wed Jul 31 23:20:47 CEST 2013
Messages: 801

• [gmx-users] unit conversion   Justin Lemkul
• [gmx-users] Covariance file format   Ankita naithani
  • [gmx-users] Covariance file format   Tsjerk Wassenaar
    • [gmx-users] Re: Covariance file format   Ankita naithani
      • [gmx-users] Re: Covariance file format   Tsjerk Wassenaar
      • [gmx-users] Re: Covariance file format   Tsjerk Wassenaar
      • [gmx-users] Re: Covariance file format   Ankita naithani
      • [gmx-users] Re: Covariance file format   Tsjerk Wassenaar
      • [gmx-users] Re: Covariance file format   Ankita naithani
• [gmx-users] Angle Distribution   Steven Neumann
  • [gmx-users] Re: Angle Distribution   Steven Neumann
• [gmx-users] ANN: mdtraj 0.3 released   Robert McGibbon
• [gmx-users] D-aminoacids in input file   Shima Arasteh
  • [gmx-users] D-aminoacids in input file   Tsjerk Wassenaar
• [gmx-users] TPI Results differ in v4.5.7 and v4.6.1   João M. Damas
• [gmx-users] Computational slow downs when using oscillatory electric field   Quick, Ross
  • [gmx-users] Computational slow downs when using oscillatory electric field   Mark Abraham
• [gmx-users] energy groups for specific parts of the molecule   Hovakim Grabski
  • [gmx-users] energy groups for specific parts of the molecule   Justin Lemkul
• [gmx-users] TRACE OF RMSD COMPARISON MATRIX   Richa Singh
  • [gmx-users] TRACE OF RMSD COMPARISON MATRIX   Gaurav Goel
    • [gmx-users] TRACE OF RMSD COMPARISON MATRIX   Tsjerk Wassenaar
      • [gmx-users] TRACE OF RMSD COMPARISON MATRIX   Richa Singh
• [gmx-users] remd   Shine A
  • [gmx-users] remd   Richard Broadbent
    • [gmx-users] remd   Justin Lemkul
      • [gmx-users] remd   Richard Broadbent
• [gmx-users] gromacs   battistia at libero.it
• [gmx-users] UMBRELLA SAMPLING   battistia at libero.it
  • [gmx-users] UMBRELLA SAMPLING   Erik Marklund
• [gmx-users] Missing frames in trajectory?   Humphrey Morhenn
  • [gmx-users] Missing frames in trajectory?   Justin Lemkul
    • [gmx-users] Missing frames in trajectory?   Humphrey Morhenn
      • [gmx-users] Missing frames in trajectory?   Mark Abraham
• [gmx-users] Problem calculating RMSD with gromos   Melchor S.
  • [gmx-users] Problem calculating RMSD with gromos   Tsjerk Wassenaar
    • [gmx-users] Re: Problem calculating RMSD with gromos   Melchor S.
      • [gmx-users] Re: Problem calculating RMSD with gromos   Tsjerk Wassenaar
      • [gmx-users] Re: Problem calculating RMSD with gromos   Melchor S.
      • [gmx-users] Re: Problem calculating RMSD with gromos   Justin Lemkul
• [gmx-users] problem in g_membed   Pavithra
  • [gmx-users] problem in g_membed   Justin Lemkul
    • [gmx-users] Re: problem in g_membed   pavithrakb
      • [gmx-users] Re: problem in g_membed   Justin Lemkul
      • [gmx-users] Re: problem in g_membed   Albert
      • [gmx-users] Re: problem in g_membed   pavithrakb
      • [gmx-users] Re: problem in g_membed   Albert
      • [gmx-users] Re: problem in g_membed   Justin Lemkul
      • [gmx-users] Re: problem in g_membed   pavithrakb
      • [gmx-users] Re: problem in g_membed   Justin Lemkul
      • [gmx-users] Re: problem in g_membed   pavithrakb
      • [gmx-users] Re: problem in g_membed   Justin Lemkul
      • [gmx-users] Re: problem in g_membed   pavithrakb
• [gmx-users] Re: Cite   Justin Lemkul
• [gmx-users] RE: Is non-linear data output/storage possible?   Neha
  • [gmx-users] RE: Is non-linear data output/storage possible?   Justin Lemkul
    • [gmx-users] RE: Is non-linear data output/storage possible?   Neha
      • [gmx-users] RE: Is non-linear data output/storage possible?   Justin Lemkul
      • [gmx-users] RE: Is non-linear data output/storage possible?   Neha
      • [gmx-users] RE: Is non-linear data output/storage possible?   Neha
      • [gmx-users] RE: Is non-linear data output/storage possible?   Justin Lemkul
      • [gmx-users] RE: Is non-linear data output/storage possible?   Neha
      • [gmx-users] RE: Is non-linear data output/storage possible?   Justin Lemkul
      • [gmx-users] RE: Is non-linear data output/storage possible?   Neha
      • [gmx-users] RE: Is non-linear data output/storage possible?   Justin Lemkul
      • [gmx-users] RE: Is non-linear data output/storage possible?   Mark Abraham
• [gmx-users] Cannot get velocities from the trajectory file   Silvia
  • [gmx-users] Cannot get velocities from the trajectory file   Tsjerk Wassenaar
    • [gmx-users] Cannot get velocities from the trajectory file   Silvia Di Lecce
• [gmx-users] remd   Shine A
  • [gmx-users] remd   Mark Abraham
• [gmx-users] Help needed in installation   Sonika Gahlawat
  • [gmx-users] Help needed in installation   Tsjerk Wassenaar
• [gmx-users] cmake + Intel + CUDA + gcc 4.1.2 = bad time   Malcolm Tobias
  • [gmx-users] cmake + Intel + CUDA + gcc 4.1.2 = bad time   Mark Abraham
    • [gmx-users] cmake + Intel + CUDA + gcc 4.1.2 = bad time   Malcolm Tobias
• [gmx-users] RE: Is non-linear data output/storage possible?   Thomas Schlesier
• [gmx-users] Re: gmx-users problem in g_membed Digest, Vol 111, Issue 8   Pavithra
  • [gmx-users] problem in g_membed   Justin Lemkul
• [gmx-users] Lennard-Jones potential for protons   Jong Wha Lee
  • [gmx-users] Lennard-Jones potential for protons   Mark Abraham
    • [gmx-users] Lennard-Jones potential for protons   Dr. Vitaly Chaban
• [gmx-users] Testing the performance of   Richa Singh
  • [gmx-users] Testing the performance of   Mark Abraham
    • [gmx-users] Testing the performance of   Richa Singh
• [gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system?   Anna Marabotti
  • [gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system?   Mark Abraham
• [gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system?   Anna Marabotti
  • [gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system?   Mark Abraham
• [gmx-users] Atomtype OWT3 not found during EM step   Juganta K. Roy
  • [gmx-users] Atomtype OWT3 not found during EM step   Dr. Vitaly Chaban
    • [gmx-users] Re: Atomtype OWT3 not found during EM step   juganta
• [gmx-users] Atomtype OWT3 not found during EM step   juganta
  • [gmx-users] Atomtype OWT3 not found during EM step   Justin Lemkul
    • [gmx-users] Re: Atomtype OWT3 not found during EM step   juganta
      • [gmx-users] Re: Atomtype OWT3 not found during EM step   Justin Lemkul
      • [gmx-users] Re: Atomtype OWT3 not found during EM step   juganta
      • [gmx-users] Re: Atomtype OWT3 not found during EM step   Justin Lemkul
• [gmx-users] unwrap trajectory file using -pbc nojump   Yutian Yang
  • [gmx-users] unwrap trajectory file using -pbc nojump   Tsjerk Wassenaar
• [gmx-users] Re: Re: Lennard-Jones potential for protons   Jong Wha Lee
  • [gmx-users] Re: Re: Lennard-Jones potential for protons   Dr. Vitaly Chaban
    • [gmx-users] Re: Re: Lennard-Jones potential for protons   Mark Abraham
• [gmx-users] g_velacc   Ishwor
  • [gmx-users] g_velacc   David van der Spoel
    • [gmx-users] Re: g_velacc   Ishwor
      • [gmx-users] Re: g_velacc   David van der Spoel
      • [gmx-users] Re: g_velacc   Dr. Vitaly Chaban
      • [gmx-users] Re: g_velacc   Ishwor
      • [gmx-users] Re: g_velacc   David van der Spoel
      • [gmx-users] Re: g_velacc   Dr. Vitaly Chaban
      • [gmx-users] Re: g_velacc   Dr. Vitaly Chaban
  • [gmx-users] g_velacc   Mark Abraham
• [gmx-users] fftw compile error for 4.6.2   Albert
  • [gmx-users] fftw compile error for 4.6.2   Mark Abraham
    • [gmx-users] fftw compile error for 4.6.2   Mark Abraham
  • [gmx-users] fftw compile error for 4.6.2   Oliver Schillinger
    • [gmx-users] fftw compile error for 4.6.2   Mark Abraham
    • [gmx-users] fftw compile error for 4.6.2   Albert
      • [gmx-users] fftw compile error for 4.6.2   Mark Abraham
      • [gmx-users] fftw compile error for 4.6.2   Albert
      • [gmx-users] fftw compile error for 4.6.2   Szilárd Páll
      • [gmx-users] fftw compile error for 4.6.2   Albert
      • [gmx-users] fftw compile error for 4.6.2   Mark Abraham
      • [gmx-users] fftw compile error for 4.6.2   Albert
• [gmx-users] shell MD   Sergey
  • [gmx-users] shell MD   Sergey
  • [gmx-users] shell MD   Dr. Vitaly Chaban
    • [gmx-users] shell MD   Sergey
      • [gmx-users] shell MD   Dr. Vitaly Chaban
      • [gmx-users] shell MD   Sergey
      • [gmx-users] shell MD   Dr. Vitaly Chaban
• [gmx-users] Issue with RMSD for protein drug complex   Sainitin Donakonda
  • [gmx-users] Issue with RMSD for protein drug complex   Justin Lemkul
    • [gmx-users] Issue with RMSD for protein drug complex   Sainitin Donakonda
• [gmx-users] Visualize Protein ligand complex   Sainitin Donakonda
• [gmx-users] another error compiling 4.6.2 in GPU cluster   Albert
  • [gmx-users] another error compiling 4.6.2 in GPU cluster   Mark Abraham
• [gmx-users] how to convert a file   natalie gara
  • [gmx-users] how to convert a file   Mark Abraham
    • [gmx-users] how to convert a file   Souilem Safa
      • [gmx-users] how to convert a file   Mark Abraham
      • [gmx-users] how to convert a file   Souilem Safa
• [gmx-users] simulating complexes   Ayesha Fatima
  • [gmx-users] simulating complexes   Justin Lemkul
• [gmx-users] Installation on Ubuntu 12.04LTS   Szilárd Páll
• [gmx-users] Gromacs GPU system question   Szilárd Páll
• [gmx-users] a question concerning on entropy   Albert
  • [gmx-users] a question concerning on entropy   Michael Shirts
• [gmx-users] Issue in Energy minimization protein-ligand complex   Sainitin Donakonda
  • [gmx-users] Issue in Energy minimization protein-ligand complex   Justin Lemkul
    • [gmx-users] Issue in Energy minimization protein-ligand complex   Sainitin Donakonda
      • [gmx-users] Issue in Energy minimization protein-ligand complex   Justin Lemkul
• [gmx-users] simulation of liquid water interface in electric field   Deepak Ojha
• [gmx-users] GPU cannot be detected   Albert
• [gmx-users] Inconsistent results between 3.3.3 and 4.6 with various set-up options   Cara Kreck
  • [gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options   Cara Kreck
    • [gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options   David van der Spoel
      • [gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options   Cara Kreck
    • [gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options   Mark Abraham
      • [gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options   Szilárd Páll
  • [gmx-users] Inconsistent results between 3.3.3 and 4.6 with various set-up options   Mark Abraham
• [gmx-users] Increase in kinetic energy in LINCS with smaller time step   Nakamura, Hideya
• [gmx-users] Increase in kinetic energy in LINCS with smaller time step   Nakamura, Hideya
• [gmx-users] Larger number of decimal places for coordinates with velocities   C.M.Sampson
  • [gmx-users] Larger number of decimal places for coordinates with velocities   Mark Abraham
  • [gmx-users] Larger number of decimal places for coordinates with velocities   Michael Shirts
• [gmx-users] GROMACS 4.6.3 released   Mark Abraham
• [gmx-users] charmm2gromacs-pvm.py error   Albert
• [gmx-users] Re: Re: unwrap trajectory file using -pbc nojump   Yutian Yang
• [gmx-users] transfering files from host computer to lyceum   chinnu657
  • [gmx-users] transfering files from host computer to lyceum   Justin Lemkul
• [gmx-users] about adding forcefield in the list of pdb2gmx   Hari Pandey
• [gmx-users] 11-cis retinal topology problem   Albert
  • [gmx-users] 11-cis retinal topology problem   Mark Abraham
    • [gmx-users] 11-cis retinal topology problem   Albert
      • [gmx-users] 11-cis retinal topology problem   Mark Abraham
      • [gmx-users] 11-cis retinal topology problem   Albert
      • [gmx-users] 11-cis retinal topology problem   Mark Abraham
      • [gmx-users] 11-cis retinal topology problem   Justin Lemkul
      • [gmx-users] 11-cis retinal topology problem   Albert
      • [gmx-users] 11-cis retinal topology problem   Albert
      • [gmx-users] 11-cis retinal topology problem   Mark Abraham
      • [gmx-users] 11-cis retinal topology problem   Albert
      • [gmx-users] 11-cis retinal topology problem   Albert
• [gmx-users] Problem in g_enemat in Gromacs 4.5.5   rama david
  • [gmx-users] Problem in g_enemat in Gromacs 4.5.5   Justin Lemkul
    • [gmx-users] Problem in g_enemat in Gromacs 4.5.5   Mark Abraham
• [gmx-users] new forcefield not appear in slave node pdb2gmx list   Hari Pandey
  • [gmx-users] new forcefield not appear in slave node pdb2gmx list   Dr. Vitaly Chaban
  • [gmx-users] new forcefield not appear in slave node pdb2gmx list   FLOR MARTINI
    • [gmx-users] new forcefield not appear in slave node pdb2gmx list   Justin Lemkul
• [gmx-users] g_lie   Mahboobeh Eslami
• [gmx-users] On the box type   akcyrus
  • [gmx-users] On the box type   Tsjerk Wassenaar
    • [gmx-users] On the box type   akcyrus
      • [gmx-users] On the box type   Mark Abraham
      • [gmx-users] On the box type   akcyrus
      • [gmx-users] On the box type   Justin Lemkul
• [gmx-users] pdb files from trajectory   Shima Arasteh
  • [gmx-users] pdb files from trajectory   Tsjerk Wassenaar
  • [gmx-users] pdb files from trajectory   Mohsen Ramezanpour
• [gmx-users] (no subject)   Mahboobeh Eslami
  • [gmx-users] free energy calculation by g_lie   Mahboobeh Eslami
• [gmx-users] Get some specific frames of traj   Shima Arasteh
  • [gmx-users] Get some specific frames of traj   Justin Lemkul
    • [gmx-users] Get some specific frames of traj   Shima Arasteh
      • [gmx-users] Get some specific frames of traj   Justin Lemkul
      • [gmx-users] Get some specific frames of traj   Shima Arasteh
      • [gmx-users] Get some specific frames of traj   Justin Lemkul
• [gmx-users] why TIPS3P, why not TIP3P?   Albert
  • [gmx-users] why TIPS3P, why not TIP3P?   Mark Abraham
  • [gmx-users] why TIPS3P, why not TIP3P?   Javier Cerezo
    • [gmx-users] why TIPS3P, why not TIP3P?   Albert
      • [gmx-users] why TIPS3P, why not TIP3P?   Javier Cerezo
• [gmx-users] Problem creating the gro file with Amber   Melchor S.
• [gmx-users] Problem with Amber99SB-ILDN ff   Melchor S.
  • [gmx-users] Problem with Amber99SB-ILDN ff   Justin Lemkul
    • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Melchor S.
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Justin Lemkul
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Melchor S.
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Melchor S.
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Justin Lemkul
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Melchor S.
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Justin Lemkul
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Alan
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Melchor S.
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Alan
      • [gmx-users] Re: Problem with Amber99SB-ILDN ff   Melchor S.
• [gmx-users] Breaking of disulfisde bridges in human insulin   Vinita Kumari
  • [gmx-users] Breaking of disulfisde bridges in human insulin   Tsjerk Wassenaar
• [gmx-users] Xe atom   divyasunil
  • [gmx-users] Xe atom   Justin Lemkul
    • [gmx-users] Xe atom   Dr. Vitaly Chaban
      • [gmx-users] Xe atom   Divya Sunil
      • [gmx-users] Xe atom   Dr. Vitaly Chaban
      • [gmx-users] Xe atom   Divya Sunil
      • [gmx-users] Xe atom   Dr. Vitaly Chaban
      • [gmx-users] Xe atom   Divya Sunil
• [gmx-users] remd   Shine A
  • [gmx-users] remd   Justin Lemkul
• [gmx-users] umbrella sampling on GPU with Gromacs 4.6   Diana Fusco
  • [gmx-users] umbrella sampling on GPU with Gromacs 4.6   Justin Lemkul
    • [gmx-users] umbrella sampling on GPU with Gromacs 4.6   Diana Fusco
      • [gmx-users] umbrella sampling on GPU with Gromacs 4.6   Justin Lemkul
      • [gmx-users] umbrella sampling on GPU with Gromacs 4.6   Justin Lemkul
      • [gmx-users] umbrella sampling on GPU with Gromacs 4.6   Diana Fusco
• [gmx-users] Which/What is the adequate overlap using g_BAR   mike.nemec at stud.uni-due.de
  • [gmx-users] Which/What is the adequate overlap using g_BAR   Justin Lemkul
• [gmx-users] RE: About Potential energy calculation   cyberjhon
• [gmx-users] g_current   Nilesh Dhumal
  • [gmx-users] g_current   Florian Dommert
    • [gmx-users] g_current   Nilesh Dhumal
      • [gmx-users] g_current   Florian Dommert
• [gmx-users] Stimulation stopped at 2ns   Rama
  • [gmx-users] Stimulation stopped at 2ns   Justin Lemkul
    • [gmx-users] Stimulation stopped at 2ns   Rama Krishna Koppisetti
      • [gmx-users] Stimulation stopped at 2ns   Justin Lemkul
      • [gmx-users] Stimulation stopped at 2ns   Nuno Azoia
      • [gmx-users] Stimulation stopped at 2ns   Florian Dommert
• [gmx-users] Calculating shear viscosity using none-equilibrium MD: Viscosity dependent on acceleration magnitude   Boning Wu
  • [gmx-users] Calculating shear viscosity using none-equilibrium MD: Viscosity dependent on acceleration magnitude   Florian Dommert
• [gmx-users] cuda problem   Albert
  • [gmx-users] cuda problem   Szilárd Páll
    • [gmx-users] cuda problem   Szilárd Páll
    • [gmx-users] cuda problem   Albert
      • [gmx-users] cuda problem   Szilárd Páll
• [gmx-users] g_cluster   maggin
  • [gmx-users] g_cluster   Justin Lemkul
    • [gmx-users] Re: g_cluster   maggin
• [gmx-users] the principle of pulling   戏梦
• [gmx-users] the principle of pulling   wanghua
  • [gmx-users] the principle of pulling   Justin Lemkul
• [gmx-users] Re: Re: Which/What is the adequate overlap using g_BAR   Mike Nemec
  • [gmx-users] Re: Re: Which/What is the adequate overlap using g_BAR   Ullmann, Thomas
• [gmx-users] Squishing or Stretching Membranes   Neha
  • [gmx-users] Squishing or Stretching Membranes   Mirco Wahab
    • [gmx-users] Squishing or Stretching Membranes   Tsjerk Wassenaar
• [gmx-users] Multiple LINCS Warnings in NVT Equillibration   ashish24294
  • [gmx-users] Multiple LINCS Warnings in NVT Equillibration   Matthew Zwier
    • [gmx-users] Re: Multiple LINCS Warnings in NVT Equillibration   ashish24294
  • [gmx-users] Multiple LINCS Warnings in NVT Equillibration   Justin Lemkul
    • [gmx-users] Re: Multiple LINCS Warnings in NVT Equillibration   ashish24294
      • [gmx-users] Re: Multiple LINCS Warnings in NVT Equillibration   Justin Lemkul
• [gmx-users] Issue with g_lie   Sainitin Donakonda
• [gmx-users] Problem with running REMD in Gromacs 4.6.3   gigo
  • [gmx-users] Problem with running REMD in Gromacs 4.6.3   Szilárd Páll
• [gmx-users] why DGbind=0 ?   Albert
• [gmx-users] Umbrella sampling- force vs time plots   rookie417
  • [gmx-users] Umbrella sampling- force vs time plots   Justin Lemkul
  • Aw: [gmx-users] Umbrella sampling- force vs time plots   lloyd riggs
    • Aw: [gmx-users] Umbrella sampling- force vs time plots   rookie417
      • Aw: [gmx-users] Umbrella sampling- force vs time plots   Justin Lemkul
• [gmx-users] Frozen covalent bound atoms   Nash, Anthony
  • [gmx-users] Frozen covalent bound atoms   Tsjerk Wassenaar
• [gmx-users] Re: gInstallation Problems with Gromacs4.6   Éric Germaneau
  • [gmx-users] Re: gInstallation Problems with Gromacs4.6   Éric Germaneau
• [gmx-users] How to apply trjconv -nojump to a part of a system   Bin Liu
  • [gmx-users] How to apply trjconv -nojump to a part of a system   Justin Lemkul
  • [gmx-users] How to apply trjconv -nojump to a part of a system   Trayder Thomas
    • [gmx-users] How to apply trjconv -nojump to a part of a system   Emanuel Birru
• [gmx-users] Re: Umbrella sampling- force vs time plots   Thomas Schlesier
• [gmx-users] Re: Re: Re: Re: Which/What is the adequate overlap   Mike Nemec
  • [gmx-users] Re: Re: Re: Re: Which/What is the adequate overlap   Ullmann, Thomas
• [gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)   Atila Petrosian
  • [gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)   Justin Lemkul
• [gmx-users] Figures of PCA analysis   Ahmet yıldırım
  • Aw: [gmx-users] Figures of PCA analysis   lloyd riggs
    • [gmx-users] Figures of PCA analysis   Ahmet yıldırım
      • [gmx-users] Figures of PCA analysis   Dallas Warren
• [gmx-users] extreme projections   Ahmet yıldırım
  • [gmx-users] Re: extreme projections   Ahmet yıldırım
    • [gmx-users] Re: extreme projections   Rashmi
• [gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)   Atila Petrosian
  • [gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)   Baptiste Demoulin
• [gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)   Atila Petrosian
  • [gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial)   Justin Lemkul
• [gmx-users] implicit solvent   Cristina Dezi
  • [gmx-users] implicit solvent   Mark Abraham
• [gmx-users] Fatal error: No donor atom 780   yunshi11 .
  • [gmx-users] Re: Fatal error: No donor atom 780   yunshi11 .
    • [gmx-users] Re: Fatal error: No donor atom 780   yunshi11 .
• [gmx-users] 4.6.3 and MKL   Éric Germaneau
  • [gmx-users] 4.6.3 and MKL   Mark Abraham
    • [gmx-users] 4.6.3 and MKL   Éric Germaneau
      • [gmx-users] 4.6.3 and MKL   Mark Abraham
      • [gmx-users] 4.6.3 and MKL   Éric Germaneau
      • [gmx-users] 4.6.3 and MKL   Mark Abraham
      • [gmx-users] 4.6.3 and MKL   Éric Germaneau
      • [gmx-users] 4.6.3 and MKL   Szilárd Páll
      • [gmx-users] 4.6.3 and MKL   Éric Germaneau
• [gmx-users] Mass in GMX topology   Steven Neumann
  • [gmx-users] Mass in GMX topology   Justin Lemkul
    • [gmx-users] Mass in GMX topology   Steven Neumann
      • [gmx-users] Mass in GMX topology   Justin Lemkul
      • [gmx-users] Mass in GMX topology   Steven Neumann
      • [gmx-users] Mass in GMX topology   Dr. Vitaly Chaban
• [gmx-users] Cyclohexane as a solvent   Shima Arasteh
  • [gmx-users] Cyclohexane as a solvent   Justin Lemkul
    • [gmx-users] Cyclohexane as a solvent   Dr. Vitaly Chaban
• [gmx-users] Re: gmx-users Digest, Vol 111, Issue 53   Bin Liu
• [gmx-users] AVX2 SIMD intrinsics speed boost   Bin Liu
  • [gmx-users] AVX2 SIMD intrinsics speed boost   Erik Lindahl
• [gmx-users] Umbrella Sampling settings   Shima Arasteh
  • [gmx-users] Umbrella Sampling settings   Justin Lemkul
    • [gmx-users] Umbrella Sampling settings   Shima Arasteh
      • [gmx-users] Umbrella Sampling settings   Justin Lemkul
      • [gmx-users] Umbrella Sampling settings   Shima Arasteh
      • [gmx-users] Umbrella Sampling settings   Shima Arasteh
      • [gmx-users] Umbrella Sampling settings   Justin Lemkul
      • [gmx-users] Umbrella Sampling settings   Shima Arasteh
• [gmx-users] Accounting for the solvent with -rerun?   Leandro Bortot
• [gmx-users] Problems with REMD in Gromacs 4.6.3   gigo
  • [gmx-users] Problems with REMD in Gromacs 4.6.3   Mark Abraham
    • [gmx-users] Problems with REMD in Gromacs 4.6.3   gigo
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   Mark Abraham
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   gigo
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   Mark Abraham
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   gigo
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   Mark Abraham
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   gigo
      • [gmx-users] Problems with REMD in Gromacs 4.6.3   Szilárd Páll
• [gmx-users] Problems with REMD in Gromacs 4.6.3   gigo
• [gmx-users] remd   Shine A
  • [gmx-users] remd   gigo
• [gmx-users] Re: Umbrella Sampling settings   Thomas Schlesier
• [gmx-users] Gromacs installation problem   Douglas Houston
  • [gmx-users] Gromacs installation problem   Mark Abraham
    • [gmx-users] Gromacs installation problem   Douglas Houston
• [gmx-users] convert gromacs formats and xyz   maggin
  • [gmx-users] convert gromacs formats and xyz   Mark Abraham
• [gmx-users] gpu cluster explanation   Francesco
  • [gmx-users] gpu cluster explanation   Richard Broadbent
    • [gmx-users] gpu cluster explanation   Francesco
• [gmx-users] DCD can not open file 'md_0_1.xtc' for reading   maggin
  • [gmx-users] Re: DCD can not open file 'md_0_1.xtc' for reading   maggin
    • [gmx-users] Re: DCD can not open file 'md_0_1.xtc' for reading   maggin
      • [gmx-users] Re: DCD can not open file 'md_0_1.xtc' for reading   Justin Lemkul
• [gmx-users] Re: Umbrella Sampling settings   Thomas Schlesier
  • [gmx-users] Re: Umbrella Sampling settings   Shima Arasteh
    • [gmx-users] Re: Umbrella Sampling settings   Justin Lemkul
• [gmx-users] request for a/v material for promotional video   Mark Abraham
• [gmx-users] qm-mm calculation   Nilesh Dhumal
• [gmx-users] Maxwell-Stefan diffusion coefficient   Rasoul Nasiri
• [gmx-users] editconf: Invalid command line argument: –f   Jonathan Saboury
  • Re: [gmx-users] editconf: Invalid command line argument: –f   Tsjerk Wassenaar
  • [gmx-users] Re: editconf: Invalid command line argument: –f   Jonathan Saboury
• [gmx-users] About Solvation dynamics   Hari Pandey
• [gmx-users] How do I make an AOT reverse micell, which package I should use   Hari Pandey
• [gmx-users] How do I make an AOT reverse micelle, which package I should use   ABEL Stephane 175950
• [gmx-users] rdf   Ishwor
  • [gmx-users] rdf   Justin Lemkul
• [gmx-users] a question on energygrps   Albert
  • [gmx-users] a question on energygrps   Justin Lemkul
• [gmx-users] Restraints influeincing free energy calculations   Nash, Anthony
• [gmx-users] qm-mm calculation   Nilesh Dhumal
  • [gmx-users] How to compile Cygwin 4.6.3 for Windows using Cygwin   bhf70 at udsu.ru
    • [gmx-users] How to compile Cygwin 4.6.3 for Windows using Cygwin   Justin Lemkul
      • [gmx-users] How to compile Cygwin 4.6.3 for Windows using Cygwin   bhf70 at udsu.ru
  • [gmx-users] qm-mm calculation   Justin Lemkul
• [gmx-users] acidic pH   fatemeh ramezani
  • [gmx-users] acidic pH   Justin Lemkul
• [gmx-users] Cyclic Peptide Topology   jriedel
  • [gmx-users] Cyclic Peptide Topology   Justin Lemkul
• [gmx-users] snapshot   Rama
  • [gmx-users] snapshot   Justin Lemkul
  • [gmx-users] snapshot   Dr. Vitaly Chaban
    • [gmx-users] snapshot   Rama Krishna Koppisetti
      • [gmx-users] snapshot   Justin Lemkul
      • [gmx-users] snapshot   Rama Krishna Koppisetti
• [gmx-users] How to calculate enthalpy   pooja_gupta at nccs.res.in
  • [gmx-users] How to calculate enthalpy   Dr. Vitaly Chaban
    • [gmx-users] How to calculate enthalpy   pooja_gupta at nccs.res.in
      • [gmx-users] How to calculate enthalpy   Dr. Vitaly Chaban
      • Aw: Re: [gmx-users] How to calculate enthalpy   lloyd riggs
      • Aw: Re: [gmx-users] How to calculate enthalpy   lloyd riggs
    • [gmx-users] How to calculate enthalpy   Albert
• [gmx-users] enery conserving problem in NVE simulations with SMW4-NPD polarizable force field   Ding Yun
• [gmx-users] AMINOACIDS   fatemeh ramezani
  • [gmx-users] AMINOACIDS   Justin Lemkul
    • Fw: [gmx-users] AMINOACIDS   fatemeh ramezani
      • Fw: [gmx-users] AMINOACIDS   Justin Lemkul
• [gmx-users] Using the checkpoint file to restore corrupt trajectory.   Rajat Desikan
  • [gmx-users] Using the checkpoint file to restore corrupt trajectory.   Justin Lemkul
    • [gmx-users] Using the checkpoint file to restore corrupt trajectory.   rajat desikan
      • [gmx-users] Using the checkpoint file to restore corrupt trajectory.   Justin Lemkul
      • [gmx-users] Using the checkpoint file to restore corrupt trajectory.   rajat desikan
      • [gmx-users] Using the checkpoint file to restore corrupt trajectory.   Justin Lemkul
      • [gmx-users] Using the checkpoint file to restore corrupt trajectory.   rajat desikan
• Fw: [gmx-users] AMINOACIDS   Justin Lemkul
• [gmx-users] Re: snapshot   Thomas Schlesier
  • [gmx-users] Re: snapshot   Rama Krishna Koppisetti
• [gmx-users] How to make changes on Trajectory file?   Rama
  • [gmx-users] How to make changes on Trajectory file?   Justin Lemkul
    • [gmx-users] How to make changes on Trajectory file?   Rama Krishna Koppisetti
• [gmx-users] Re: enery conserving problem in NVE simulations with SMW4-NPD polarizable force field   S. Alireza Bagherzadeh
• [gmx-users] Reverse_MICELLE>Fatel error, moleculetype SOL is redefined   Hari Pandey
  • [gmx-users] Reverse_MICELLE>Fatel error, moleculetype SOL is redefined   Justin Lemkul
• [gmx-users] Chlorate ion force field   Sushma Yadav
  • [gmx-users] Chlorate ion force field   Dr. Vitaly Chaban
• [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
  • [gmx-users] entropy calculation   Justin Lemkul
    • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
    • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
      • [gmx-users] entropy calculation   Justin Lemkul
      • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
      • [gmx-users] entropy calculation   Justin Lemkul
      • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
      • [gmx-users] entropy calculation   Justin Lemkul
      • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
      • [gmx-users] entropy calculation   Justin Lemkul
      • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
      • [gmx-users] entropy calculation   Justin Lemkul
      • [gmx-users] entropy calculation   pooja_gupta at nccs.res.in
• [gmx-users] aminoacids protonation in different ph   fatemeh ramezani
• [gmx-users] make an index file of COM of lipid bilayer   Shima Arasteh
  • [gmx-users] make an index file of COM of lipid bilayer   Justin Lemkul
    • Fw: [gmx-users] make an index file of COM of lipid bilayer   Shima Arasteh
      • Fw: [gmx-users] make an index file of COM of lipid bilayer   Justin Lemkul
• [gmx-users] Chlorate ion force field   Srinivasa Rao Varanasi
• [gmx-users] application of MM-GBSA   Arunima Shilpi
• [gmx-users] Problem with energy minimization parameters   Sainitin Donakonda
  • [gmx-users] Problem with energy minimization parameters   Justin Lemkul
  • [gmx-users] Re: Problem with energy minimization parameters   Sainitin Donakonda
• [gmx-users] Exclude ions from spherical region   Joshua Adelman
• [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Dejun Lin
  • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Michael Shirts
    • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Dejun Lin
      • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Michael Shirts
    • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Dejun Lin
      • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Michael Shirts
      • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Dejun Lin
      • [gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors   Michael Shirts
• [gmx-users] Bilayer curvature   Dariush Mohammadyani
  • [gmx-users] Bilayer curvature   Justin Lemkul
• [gmx-users] window exchange umbrella sampling   Parisa Akhshi
  • [gmx-users] window exchange umbrella sampling   Michael Shirts
    • [gmx-users] Re: window exchange umbrella sampling   Parisa
      • [gmx-users] Re: window exchange umbrella sampling   Michael Shirts
      • [gmx-users] Re: window exchange umbrella sampling   Parisa
      • [gmx-users] Re: window exchange umbrella sampling   Michael Shirts
• [gmx-users] How to convert a cpt file to an old version of gromacs   Souilem Safa
  • [gmx-users] How to convert a cpt file to an old version of gromacs   Justin Lemkul
    • [gmx-users] How to convert a cpt file to an old version of gromacs   Mark Abraham
• [gmx-users] extraction of PDB from clusters.pdb   Shine A
  • [gmx-users] extraction of PDB from clusters.pdb   HANNIBAL LECTER
    • [gmx-users] extraction of PDB from clusters.pdb   pooja_gupta at nccs.res.in
• [gmx-users] TFE-water simulation   Archana Sonawani-Jagtap
  • [gmx-users] TFE-water simulation   Justin Lemkul
    • [gmx-users] TFE-water simulation   Archana Sonawani-Jagtap
      • [gmx-users] TFE-water simulation   Justin Lemkul
• [gmx-users] Problem with PME in LIE   Sainitin Donakonda
  • [gmx-users] Problem with PME in LIE   Justin Lemkul
    • [gmx-users] Problem with PME in LIE   Sainitin Donakonda
      • [gmx-users] Problem with PME in LIE   Justin Lemkul
      • [gmx-users] Problem with PME in LIE   Sainitin Donakonda
      • [gmx-users] Problem with PME in LIE   Justin Lemkul
      • [gmx-users] Problem with PME in LIE   Sainitin Donakonda
      • [gmx-users] Problem with PME in LIE   Justin Lemkul
      • [gmx-users] Problem with PME in LIE   Sainitin Donakonda
      • [gmx-users] Problem with PME in LIE   Justin Lemkul
• [gmx-users] replica exchange and gpu   Jacopo Sgrignani
  • [gmx-users] replica exchange and gpu   Mark Abraham
• [gmx-users] defining impropers necessary?   gromacs query
  • [gmx-users] defining impropers necessary?   Justin Lemkul
    • [gmx-users] defining impropers necessary?   gromacs query
      • [gmx-users] defining impropers necessary?   Justin Lemkul
      • [gmx-users] defining impropers necessary?   gromacs query
      • [gmx-users] defining impropers necessary?   Justin Lemkul
      • [gmx-users] defining impropers necessary?   gromacs query
      • [gmx-users] defining impropers necessary?   Justin Lemkul
      • Aw: Re: [gmx-users] defining impropers necessary?   lloyd riggs
• [gmx-users] mdrun no error, but hangs no results   Shi, Yu (shiy4)
  • [gmx-users] mdrun no error, but hangs no results   Mark Abraham
• [gmx-users] meaning of results of g_hbond -ac   Wu Chaofu
  • [gmx-users] meaning of results of g_hbond -ac   Erik Marklund
• [gmx-users] glibc detected *** g_sas_d   Rasoul Nasiri
  • [gmx-users] glibc detected *** g_sas_d   Justin Lemkul
    • [gmx-users] glibc detected *** g_sas_d   Rasoul Nasiri
      • [gmx-users] glibc detected *** g_sas_d   Rasoul Nasiri
      • [gmx-users] glibc detected *** g_sas_d   Justin Lemkul
      • [gmx-users] glibc detected *** g_sas_d   Rasoul Nasiri
      • [gmx-users] glibc detected *** g_sas_d   Justin Lemkul
• [gmx-users] segfault with an otherwise stable system when I turn on FEP (complete decoupling)   Christopher Neale
  • [gmx-users] segfault with an otherwise stable system when I turn on FEP (complete decoupling)   Michael Shirts
• [gmx-users] segfault with an otherwise stable system when I turn on FEP (complete decoupling)   Christopher Neale
• [gmx-users] Multi-level parallelization: MPI + OpenMP   Éric Germaneau
  • [gmx-users] Multi-level parallelization: MPI + OpenMP   Éric Germaneau
    • [gmx-users] Multi-level parallelization: MPI + OpenMP   Mark Abraham
  • [gmx-users] Multi-level parallelization: MPI + OpenMP   Szilárd Páll
    • [gmx-users] Multi-level parallelization: MPI + OpenMP   Éric Germaneau
• [gmx-users] g_hbond for trajectory without having box information   bipin singh
  • [gmx-users] g_hbond for trajectory without having box information   David van der Spoel
    • [gmx-users] g_hbond for trajectory without having box information   bipin singh
      • [gmx-users] g_hbond for trajectory without having box information   bipin singh
      • [gmx-users] g_hbond for trajectory without having box information   Justin Lemkul
      • [gmx-users] g_hbond for trajectory without having box information   bipin singh
      • [gmx-users] g_hbond for trajectory without having box information   Justin Lemkul
• [gmx-users] QMMM number of thread   SEMRAN İPEK
  • [gmx-users] QMMM number of thread   Javier Cerezo
    • [gmx-users] QMMM number of thread   SEMRAN İPEK
• [gmx-users] GROMACS 4.6.3 Static Linking   Andrew R Turner
  • [gmx-users] GROMACS 4.6.3 Static Linking   Mark Abraham
  • [gmx-users] GROMACS 4.6.3 Static Linking   Dr. Vitaly Chaban
    • [gmx-users] GROMACS 4.6.3 Static Linking   Andrew R Turner
      • [gmx-users] GROMACS 4.6.3 Static Linking   Mark Abraham
      • [gmx-users] GROMACS 4.6.3 Static Linking   Andrew R Turner
      • [gmx-users] GROMACS 4.6.3 Static Linking   Mark Abraham
      • [gmx-users] GROMACS 4.6.3 Static Linking   Szilárd Páll
• [gmx-users] GROMACS 4.6.3 Static Linking   Andrew R Turner
• [gmx-users] .n2t file format   afsaneh maleki
  • [gmx-users] .n2t file format   Justin Lemkul
• [gmx-users] Generate topology   afsaneh maleki
  • [gmx-users] Generate topology   Justin Lemkul
    • [gmx-users] Generate topology   afsaneh maleki
      • [gmx-users] Generate topology   Justin Lemkul
• [gmx-users] Generate topology   afsaneh maleki
  • [gmx-users] Generate topology   Justin Lemkul
• [gmx-users] Generate topology -2   afsaneh maleki
  • [gmx-users] Generate topology -2   Justin Lemkul
• [gmx-users] old and new versions of gromacs   mohammad agha
  • [gmx-users] old and new versions of gromacs   mohammad agha
  • [gmx-users] old and new versions of gromacs   Justin Lemkul
    • [gmx-users] old and new versions of gromacs   mohammad agha
• [gmx-users] Comparing the simulation   rama david
  • [gmx-users] Comparing the simulation   Justin Lemkul
    • [gmx-users] Comparing the simulation   rama david
      • [gmx-users] Comparing the simulation   Justin Lemkul
• [gmx-users] atomtypes in .n2t   afsaneh maleki
  • [gmx-users] atomtypes in .n2t   Justin Lemkul
• [gmx-users] Compilation problem with Gromacs 4.5.7 (autoconf only)   Suman Chakrabarty
  • [gmx-users] Compilation problem with Gromacs 4.5.7 (autoconf only)   Luís Pereira
• [gmx-users] Setting attractive part (C6 parameter) zero in non-bonded parameters   Suman Chakrabarty
• [gmx-users] Question on Hessian and forces not being preserved on restart with Hessian calculation?   Michael Shirts
  • [gmx-users] Re: Question on Hessian and forces not being preserved on restart with Hessian calculation?   Michael Shirts
    • [gmx-users] Re: Question on Hessian and forces not being preserved on restart with Hessian calculation?   Michael Shirts
• [gmx-users] velocity-verlet giving nans   Elton Carvalho
• [gmx-users] mdrun error   Collins Nganou
  • [gmx-users] mdrun error   Justin Lemkul
• [gmx-users] LAMBADA and InflateGRO2   Atila Petrosian
  • [gmx-users] LAMBADA and InflateGRO2   Catarina Santos
• [gmx-users] Persistence length calculation using g_polystat   Mohan maruthi sena
  • [gmx-users] Persistence length calculation using g_polystat   rajendra kumar
    • [gmx-users] Persistence length calculation using g_polystat   Mohan maruthi sena
• [gmx-users] Initial cell size is smaller than the cell size limit..   Kavyashree M
  • [gmx-users] Initial cell size is smaller than the cell size limit..   Justin Lemkul
• [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
  • Aw: [gmx-users] Calculate interaction energy dynamically   lloyd riggs
  • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
    • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
      • [gmx-users] Calculate interaction energy dynamically   Davit Hakobyan
      • [gmx-users] Calculate interaction energy dynamically   Justin Lemkul
• [gmx-users] Simulating a semi-membrane protein   pavithrakb
  • [gmx-users] Simulating a semi-membrane protein   Justin Lemkul
    • [gmx-users] Re: Simulating a semi-membrane protein   pavithrakb
      • [gmx-users] Re: Simulating a semi-membrane protein   Justin Lemkul
      • [gmx-users] Re: Simulating a semi-membrane protein   pavithrakb
      • [gmx-users] Re: Simulating a semi-membrane protein   Justin Lemkul
      • [gmx-users] Re: Simulating a semi-membrane protein   pavithrakb
      • [gmx-users] Re: Simulating a semi-membrane protein   Catarina Santos
    • [gmx-users] Re: Simulating a semi-membrane protein   pavithrakb
• [gmx-users] Persistence length of whole DNA molecule   Mohan maruthi sena
  • [gmx-users] Persistence length of whole DNA molecule   rajendra kumar
    • [gmx-users] Persistence length of whole DNA molecule   mohan maruthi
• [gmx-users] how to remove some molecules   niaz poorgholami
  • [gmx-users] how to remove some molecules   Justin Lemkul
• [gmx-users] how to remove some molecules   niaz poorgholami
  • [gmx-users] how to remove some molecules   Justin Lemkul
• [gmx-users] storage problem during a simulation   Francesco
  • [gmx-users] storage problem during a simulation   Mark Abraham
    • [gmx-users] storage problem during a simulation   Francesco
      • [gmx-users] storage problem during a simulation   Mark Abraham
• [gmx-users] Rotation Constraints - PMF   battistia at libero.it
  • [gmx-users] Rotation Constraints - PMF   Carsten Kutzner
• [gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file   bipin singh
  • [gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file   Justin Lemkul
    • [gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file   bipin singh
• [gmx-users] Re: gmx-users Digest, Vol 111, Issue 101   Collins Nganou
• [gmx-users] GROMACS benchmarks (d.dppc, d.lzm, etc.) with V4.6.1   tuccillo
• [gmx-users] OpenSuse 12.1 + CUDA Installation Error   Carlos Bueno
  • [gmx-users] OpenSuse 12.1 + CUDA Installation Error   Mirco Wahab
    • [gmx-users] OpenSuse 12.1 + CUDA Installation Error   Carlos Bueno
      • [gmx-users] OpenSuse 12.1 + CUDA Installation Error   Mirco Wahab
• [gmx-users] freez gropus   Sathish Kumar
• [gmx-users] Limitations of simulations?   Jonathan Saboury
  • [gmx-users] Limitations of simulations?   Fábio Filippi Matioli
  • [gmx-users] Limitations of simulations?   David van der Spoel
    • [gmx-users] Limitations of simulations?   Justin Lemkul
• [gmx-users] membrane simulations   Sathish Kumar
  • [gmx-users] membrane simulations   Justin Lemkul
• [gmx-users] Fábio Filippi Matioli Unsubscribe   Jonathan Saboury
• [gmx-users] In g_dos, how to calculate the DoS of a certain group in system?   执念
• R: Re: [gmx-users] Rotation Constraints - PMF + rerun   battistia at libero.it
  • [gmx-users] Rotation Constraints - PMF + rerun   Carsten Kutzner
• [gmx-users] interaction energy using g_enemat   Poojari, Chetan
  • [gmx-users] interaction energy using g_enemat   Justin Lemkul
• R: Re: [gmx-users] Rotation Constraints - PMF + rerun   battistia at libero.it
• [gmx-users] Index error   Collins Nganou
  • [gmx-users] Index error   Justin Lemkul
• [gmx-users] Umbrella Sampling _ pulled ion   Shima Arasteh
  • [gmx-users] Umbrella Sampling _ pulled ion   Justin Lemkul
    • [gmx-users] Umbrella Sampling _ pulled ion   Shima Arasteh
• R: Re: [gmx-users] Rotation Constraints - PMF - external potential   battistia at libero.it
  • [gmx-users] Rotation Constraints - PMF - external potential   Carsten Kutzner
• [gmx-users] Box dimension size errors in MARTINI soft core simulation   Scott Pendley
  • [gmx-users] Box dimension size errors in MARTINI soft core simulation   Justin Lemkul
    • [gmx-users] Box dimension size errors in MARTINI soft core simulation   Scott Pendley
      • [gmx-users] Box dimension size errors in MARTINI soft core simulation   Justin Lemkul
      • [gmx-users] Box dimension size errors in MARTINI soft core simulation   Scott Pendley
      • [gmx-users] Box dimension size errors in MARTINI soft core simulation   Justin Lemkul
• [gmx-users] Limitations of simulations?   Jonathan Saboury
  • [gmx-users] Limitations of simulations?   Justin Lemkul
    • [gmx-users] Re: Limitations of simulations?   Jonathan Saboury
      • [gmx-users] Re: Limitations of simulations?   Justin Lemkul
      • [gmx-users] Re: Limitations of simulations?   Jonathan Saboury
• [gmx-users] (no subject)   Jonathan Saboury
• [gmx-users] binding energy for membrane system   Albert
  • [gmx-users] binding energy for membrane system   Justin Lemkul
• [gmx-users] coupling to center of mass   sreelakshmi ramesh
• [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)   Mirco Wahab
  • [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)   Mark Abraham
    • [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)   Mirco Wahab
      • [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)   Mark Abraham
• [gmx-users] Umbrella Sampling _ pulled ion   Shima Arasteh
  • [gmx-users] Umbrella Sampling _ pulled ion   Justin Lemkul
    • Fw: [gmx-users] Umbrella Sampling _ pulled ion   Shima Arasteh
      • Fw: [gmx-users] Umbrella Sampling _ pulled ion   Justin Lemkul
• [gmx-users] Re: Umbrella Sampling _ pulled ion   Thomas Schlesier
• [gmx-users] filling missing param values   gromacs query
  • [gmx-users] filling missing param values   Justin Lemkul
    • [gmx-users] filling missing param values   gromacs query
      • [gmx-users] filling missing param values   Justin Lemkul
      • [gmx-users] filling missing param values   gromacs query
• [gmx-users] creating a checkpoint file   Kavyashree M
• [gmx-users] how to set charge 0 in the source code for PME   Shi, Yu (shiy4)
• [gmx-users] Gromacs on Rescale   Joris Poort
• [gmx-users] unable to equilibrate pressure in npt   amin at imtech.res.in
  • Aw: [gmx-users] unable to equilibrate pressure in npt   lloyd riggs
    • Aw: [gmx-users] unable to equilibrate pressure in npt   amin at imtech.res.in
• [gmx-users] Re: gmx-users Digest, Vol 111, Issue 112   Collins Nganou
  • [gmx-users] Index error   Justin Lemkul
• [gmx-users] Axis of the box in Gromacs   Neha
  • [gmx-users] Axis of the box in Gromacs   Mark Abraham
• [gmx-users] Running GROMACS on mini GPU cluster   Tim Moore
  • [gmx-users] Running GROMACS on mini GPU cluster   Justin Lemkul
  • [gmx-users] Running GROMACS on mini GPU cluster   Szilárd Páll
• R: Re: [gmx-users] Rotation Constraints - PMF - external potential   battistia at libero.it
  • [gmx-users] Rotation Constraints - PMF - external potential   Carsten Kutzner
• [gmx-users] Reminder about US GROMACS workshop + soliciting presenters for talks and tutorials   Michael Shirts
• Fw: [gmx-users] Umbrella Sampling _ pulled ion   Justin Lemkul
• [gmx-users] Free Energy Calculations in Parallel   Quintin Sheridan
  • [gmx-users] Free Energy Calculations in Parallel   Justin Lemkul
• [gmx-users] Free Energy Simulations in Parallel   Quintin Sheridan
  • Aw: [gmx-users] Free Energy Simulations in Parallel   lloyd riggs
    • Aw: [gmx-users] Free Energy Simulations in Parallel   Justin Lemkul
• [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation.   xiao
  • [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation.   Justin Lemkul
    • [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation.   xiao
• [gmx-users] fftw   Atila Petrosian
  • [gmx-users] fftw   Mark Abraham
• [gmx-users] Discrepancy between RDF and Hbonds results   George Patargias
• [gmx-users] How do I monitor dynamics of helices and domain rotation?   jayant james
  • [gmx-users] How do I monitor dynamics of helices and domain rotation?   Mark Abraham
• [gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684)   Jonathan Saboury
  • [gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684)   Justin Lemkul
• [gmx-users] Net charge in implicit solvent simulations   saber naderi
• [gmx-users] constant force pulling   kim2811
  • [gmx-users] constant force pulling   Justin Lemkul
  • Aw: [gmx-users] constant force pulling   lloyd riggs
  • Aw: [gmx-users] constant force pulling   lloyd riggs
• [gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4?   Jacob Pessin
  • [gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4?   Mark Abraham
• [gmx-users] RE: Umbrella sampling question   Christopher Neale
• [gmx-users] energy conservation / frozen atoms   S. Alireza Bagherzadeh
  • [gmx-users] energy conservation / frozen atoms   Justin Lemkul
• [gmx-users] Verlet cut off scheme with tabulated potentials   Steven Neumann
• [gmx-users] generating user-defined topologies for surfaces   Valentina
  • [gmx-users] generating user-defined topologies for surfaces   Justin Lemkul
    • [gmx-users] Re: generating user-defined topologies for surfaces   Valentina
    • [gmx-users] Re: generating user-defined topologies for surfaces   Valentina
      • [gmx-users] Re: generating user-defined topologies for surfaces   Justin Lemkul
      • [gmx-users] Re: generating user-defined topologies for surfaces   Valentina
    • [gmx-users] Re: generating user-defined topologies for surfaces   Valentina
      • [gmx-users] Re: generating user-defined topologies for surfaces   Justin Lemkul
      • [gmx-users] Re: generating user-defined topologies for surfaces   Valentina
• [gmx-users] Re: trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? -update/partialy solved   Jacob Pessin
• [gmx-users] AdRess generic kernel for non-bonded interactions   Sikandar Mashayak
• [gmx-users] how to make a rigid entity   niaz poorgholami
  • [gmx-users] how to make a rigid entity   Justin Lemkul
• [gmx-users] Replica exchange log file inconsistent with mdrun -replex   Dejun Lin
  • [gmx-users] Replica exchange log file inconsistent with mdrun -replex   Mark Abraham
  • [gmx-users] Re: Replica exchange log file inconsistent with mdrun -replex   Dejun Lin
    • [gmx-users] Re: Replica exchange log file inconsistent with mdrun -replex   Mark Abraham
• [gmx-users] Re: energy conservation / frozen atoms   S. Alireza Bagherzadeh
  • [gmx-users] Re: energy conservation / frozen atoms   Justin Lemkul
• [gmx-users] Regarding gromos method in g_cluster   bipin singh
  • [gmx-users] Regarding gromos method in g_cluster   David van der Spoel
    • [gmx-users] Regarding gromos method in g_cluster   bipin singh
      • [gmx-users] Regarding gromos method in g_cluster   David van der Spoel
      • [gmx-users] Regarding gromos method in g_cluster   Tsjerk Wassenaar
      • [gmx-users] Regarding gromos method in g_cluster   bipin singh
• [gmx-users] vdwtype in mdp file for LIE method   Mahboobeh Eslami
  • [gmx-users] vdwtype in mdp file for LIE method   Mark Abraham
    • [gmx-users] vdwtype in mdp file for LIE method   Justin Lemkul
• [gmx-users] Umbrella Sampling   Steven Neumann
  • Aw: [gmx-users] Umbrella Sampling   lloyd riggs
    • [gmx-users] Umbrella Sampling   Steven Neumann
      • [gmx-users] Umbrella Sampling   Steven Neumann
      • [gmx-users] Umbrella Sampling   Justin Lemkul
      • [gmx-users] Umbrella Sampling   Steven Neumann
      • [gmx-users] Umbrella Sampling   Steven Neumann
      • Aw: Re: [gmx-users] Umbrella Sampling   lloyd riggs
• [gmx-users] probabilty density of C5-C6 bond of all DNA conformer   Collins Nganou
• [gmx-users] topology and coordinate file not matching after grompp   chinnu657
  • [gmx-users] topology and coordinate file not matching after grompp   Justin Lemkul
    • [gmx-users] Re: topology and coordinate file not matching after grompp   chinnu657
      • [gmx-users] Re: topology and coordinate file not matching after grompp   Justin Lemkul
      • [gmx-users] Re: topology and coordinate file not matching after grompp   chinnu657
      • [gmx-users] Re: topology and coordinate file not matching after grompp   Justin Lemkul
      • [gmx-users] Re: topology and coordinate file not matching after grompp   chinnu657
      • [gmx-users] Re: topology and coordinate file not matching after grompp   Justin Lemkul
      • [gmx-users] Re: topology and coordinate file not matching after grompp   chinnu657
      • [gmx-users] Re: topology and coordinate file not matching after grompp   chinnu657
      • [gmx-users] Re: topology and coordinate file not matching after grompp   Justin Lemkul
      • [gmx-users] Re: topology and coordinate file not matching after grompp   chinnu657
      • [gmx-users] Re: topology and coordinate file not matching after grompp   Justin Lemkul
• [gmx-users] umbrella Sampling and PMF- Error estimation   Mohsen Ramezanpour
  • [gmx-users] umbrella Sampling and PMF- Error estimation   Justin Lemkul
    • [gmx-users] umbrella Sampling and PMF- Error estimation   Mohsen Ramezanpour
• Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation   Mohsen Ramezanpour
  • Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation   Justin Lemkul
• [gmx-users] RDF of water   George Patargias
  • [gmx-users] RDF of water   Justin Lemkul
    • [gmx-users] RDF of water   George Patargias
      • [gmx-users] RDF of water   Justin Lemkul
• [gmx-users] Membrane Curvature calaculation   Nikhil Agrawal
  • [gmx-users] Membrane Curvature calaculation   Justin Lemkul
• [gmx-users] Conserved energy ("Conserved En.") in NVT simulation   Janne Hirvi
  • [gmx-users] Conserved energy ("Conserved En.") in NVT simulation   Mark Abraham
  • [gmx-users] Re: Conserved energy ("Conserved En.") in NVT simulation   Janne Hirvi
• [gmx-users] Expanded ensemble simulation died with fatal error: Something wrong in choosing new lambda state with a Gibbs move   Dejun Lin
  • [gmx-users] Expanded ensemble simulation died with fatal error: Something wrong in choosing new lambda state with a Gibbs move   Michael Shirts
• [gmx-users] inconsistent energy drops   Brad Van Oosten
  • [gmx-users] inconsistent energy drops   Justin Lemkul
    • [gmx-users] Re: inconsistent energy drops   Brad Van Oosten
• [gmx-users] Interaction energy between specific residue in a set of residues   Collins Nganou
  • [gmx-users] Re: Interaction energy between specific residue in a set of residues   Collins Nganou
  • [gmx-users] Interaction energy between specific residue in a set of residues   Justin Lemkul
• [gmx-users] fatal error with charmm/amber forcefield   Sanku M

Last message date: Wed Jul 31 23:20:47 CEST 2013
Archived on: Thu Nov 14 12:14:36 CET 2013

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