January 2014 Archives by thread

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Starting: Wed Jan 1 10:05:32 CET 2014
Ending: Fri Jan 31 21:25:42 CET 2014
Messages: 571

• [gmx-users] error on running job in parallel   delara aghaie
  • [gmx-users] error on running job in parallel   Mark Abraham
• [gmx-users] how to add parameters to Topolbuild   Tom
  • [gmx-users] how to add parameters to Topolbuild   Bruce D. Ray
• [gmx-users] NPT or NVT   Riccardo Concu
  • [gmx-users] NPT or NVT   Justin Lemkul
    • [gmx-users] NPT or NVT   Gianluca Interlandi
      • [gmx-users] NPT or NVT   Riccardo Concu
• [gmx-users] position restraints   Chetan Mahajan
  • [gmx-users] position restraints   Justin Lemkul
  • [gmx-users] position restraints   Karthigeyan.Nagarajan at sanofi.com
    • [gmx-users] position restraints   Chetan Mahajan
      • [gmx-users] position restraints   Chetan Mahajan
• [gmx-users] Implicit solvent, Simulated annealing, Remove motion of center of mass   ElisaHarrison
• [gmx-users] insert the new force field   guozhicheng222
• [gmx-users] LJ12-4 and other function forms   Francis Jing
  • [gmx-users] LJ12-4 and other function forms   David van der Spoel
    • [gmx-users] LJ12-4 and other function forms   Francis Jing
• [gmx-users] simulation using tabulated dihedral potentials.   Justin Lemkul
  • [gmx-users] simulation using tabulated dihedral potentials.   Chandan Choudhury
    • [gmx-users] simulation using tabulated dihedral potentials.   Mark Abraham
• [gmx-users] electrical potential using Gromacs   Andrew DeYoung
  • [gmx-users] electrical potential using Gromacs   Justin Lemkul
• [gmx-users] electrical potential using Gromacs   Andrew DeYoung
• [gmx-users] Simulating a 282 atom molecule. How do I split it into parts?   Jonathan Saboury
  • [gmx-users] Simulating a 282 atom molecule. How do I split it into parts?   Alan
• [gmx-users] questions about Topolbuild   Tom
• [gmx-users] gmx user forum not accessible   Christian Wagner
  • [gmx-users] gmx user forum not accessible   Justin Lemkul
    • [gmx-users] gmx user forum not accessible   Chetan Mahajan
      • [gmx-users] gmx user forum not accessible   Rossen Apostolov
      • [gmx-users] gmx user forum not accessible   Chetan Mahajan
• [gmx-users] coenzyme-protein complex   Mostafa Javaheri
  • [gmx-users] coenzyme-protein complex   Justin Lemkul
    • [gmx-users] coenzyme-protein complex   Mostafa Javaheri
      • [gmx-users] coenzyme-protein complex   Justin Lemkul
• [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   paulxie
  • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   Justin Lemkul
    • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   paulxie
    • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   paulxie
      • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   Justin Lemkul
      • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   paulxie
      • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   Justin Lemkul
      • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   paulxie
      • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   Justin Lemkul
      • [gmx-users] help with "interaction of type atom in the topology database, but an atom of that name was not found in residue" error   paulxie
• [gmx-users] result of do_dssp   Nur Syafiqah Abdul Ghani
  • [gmx-users] result of do_dssp   Justin Lemkul
• [gmx-users] Parrinello-Rahman barostat: temperature and potential energy depend on tau_p   Andrey Frolov
  • [gmx-users] Parrinello-Rahman barostat: temperature and potential energy depend on tau_p   Dr. Vitaly Chaban
  • [gmx-users] Parrinello-Rahman barostat: temperature and potential energy depend on tau_p   Justin Lemkul
• [gmx-users] restarting MD after error in the middle of trajectory   didymos
  • [gmx-users] restarting MD after error in the middle of trajectory   jkrieger at mrc-lmb.cam.ac.uk
  • [gmx-users] restarting MD after error in the middle of trajectory   Justin Lemkul
    • [gmx-users] restarting MD after error in the middle of trajectory   Tomek Wlodarski
      • [gmx-users] restarting MD after error in the middle of trajectory   Justin Lemkul
      • [gmx-users] restarting MD after error in the middle of trajectory   Mark Abraham
• [gmx-users] coenzyme-protein complex   Justin Lemkul
  • [gmx-users] coenzyme-protein complex   Mostafa Javaheri
• [gmx-users] g_anaeig, entropy   Yulian
  • [gmx-users] g_anaeig, entropy   David van der Spoel
    • [gmx-users] g_anaeig, entropy   Yulian
• [gmx-users] Pulling simulation of the unfolding of a protein   Lalita Shaki
• [gmx-users] Overriding Wildcard dihedraltypes   hubert santuz
  • [gmx-users] Overriding Wildcard dihedraltypes   Mark Abraham
    • [gmx-users] Overriding Wildcard dihedraltypes   hubert santuz
      • [gmx-users] Overriding Wildcard dihedraltypes   Mark Abraham
      • [gmx-users] Overriding Wildcard dihedraltypes   hubert santuz
• [gmx-users] gromacs-4.6.5 installation   Gurunath Katagi
  • [gmx-users] gromacs-4.6.5 installation   Szilárd Páll
• [gmx-users] pull_geometry=direction   Lalita Shaki
  • [gmx-users] pull_geometry=direction   Christopher Neale
• [gmx-users] RDF of Zn_water system using VMD/g_rdf   M S
  • [gmx-users] RDF of Zn_water system using VMD/g_rdf   abhijit Kayal
• [gmx-users] error using pme option   Chetan Mahajan
• [gmx-users] H-Bond lifetimes and free energies in 4.5.6   Cara Kreck
• [gmx-users] gromacs.org_gmx-users Digest, Vol 117, Issue 17   M S
  • [gmx-users] gromacs.org_gmx-users Digest, Vol 117, Issue 17   Cara Kreck
• [gmx-users] pull_geometry=direction   Lalita Shaki
  • [gmx-users] pull_geometry=direction   Christopher Neale
• [gmx-users] Implicit "solvation" at air-water interface   Michael Daily
  • [gmx-users] Implicit "solvation" at air-water interface   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] OPLS force field issue....   Sidath Wijesinghe
      • [gmx-users] OPLS force field issue....   Justin Lemkul
• [gmx-users] help with gromacs installation   Tom
  • [gmx-users] help with gromacs installation   Justin Lemkul
• [gmx-users] CNT in water   Michelle Aranha
  • [gmx-users] CNT in water   Justin Lemkul
    • [gmx-users] CNT in water   abhijit Kayal
• [gmx-users] LIE method   Mahboobeh Eslami
  • [gmx-users] LIE method   Justin Lemkul
    • [gmx-users] LIE method   Mahboobeh Eslami
      • [gmx-users] LIE method   Justin Lemkul
      • [gmx-users] LIE method   Mahboobeh Eslami
      • [gmx-users] LIE method   Mahboobeh Eslami
      • [gmx-users] LIE method   Justin Lemkul
• [gmx-users] Umbrella Sampling Tutorial   Andres Ortega
  • [gmx-users] Umbrella Sampling Tutorial   Justin Lemkul
• [gmx-users] NVT equilibration   kiana moghaddam
  • [gmx-users] NVT equilibration   Justin Lemkul
    • [gmx-users] Fw: NVT equilibration   kiana moghaddam
      • [gmx-users] Fw: NVT equilibration   Justin Lemkul
• [gmx-users] segementation fault- water molecule can not be settled- free mdrun error (repica exchange)   Guo, Yanan
  • [gmx-users] segementation fault- water molecule can not be settled- free mdrun error (repica exchange)   Justin Lemkul
• [gmx-users] Another solvation   behnoosh Bahadori
  • [gmx-users] Another solvation   Justin Lemkul
    • [gmx-users] Another solvation   David van der Spoel
• [gmx-users] LIE method   Justin Lemkul
• [gmx-users] CfP: 4th IEEE Track on Collaborative Modeling and Simulation (Comets 2014) - WETICE 2014   Daniele Gianni
• [gmx-users] coordinates obtained from the Automated Topology Builder   Zalikha Ibrahim
  • [gmx-users] coordinates obtained from the Automated Topology Builder   Justin Lemkul
• [gmx-users] segementation fault- water molecule can not be settled- free mdrun error (repica exchange)   Guo, Yanan
  • [gmx-users] segementation fault- water molecule can not be settled- free mdrun error (repica exchange)   Justin Lemkul
• [gmx-users] Umbrella Sampling Tutorial   Thomas Schlesier
  • [gmx-users] Umbrella Sampling Tutorial   Andres Ortega Guerrero
• [gmx-users] editconf   Shine A
  • [gmx-users] editconf   jkrieger at mrc-lmb.cam.ac.uk
• [gmx-users] pH and Temperature   Mostafa Javaheri
  • [gmx-users] pH and Temperature   Justin Lemkul
  • [gmx-users] pH and Temperature   Lucio Montero
• [gmx-users] About membrane protein   paulxie
  • [gmx-users] About membrane protein   Justin Lemkul
    • [gmx-users] About membrane protein   paulxie
      • [gmx-users] About membrane protein   Justin Lemkul
      • [gmx-users] About membrane protein   paulxie
      • [gmx-users] About membrane protein   Justin Lemkul
      • [gmx-users] About membrane protein   Thomas Piggot
      • [gmx-users] About membrane protein   paulxie
• [gmx-users] Polymer Relaxation Issue   decaiyu
  • [gmx-users] Polymer Relaxation Issue   Justin Lemkul
    • [gmx-users] Polymer Relaxation Issue   decaiyu
• [gmx-users] How to define pull-init for two pull groups   Rini Gupta
  • [gmx-users] How to define pull-init for two pull groups   Justin Lemkul
• [gmx-users] errors with charmm36 ?   Albert
  • [gmx-users] errors with charmm36 ?   Justin Lemkul
    • [gmx-users] errors with charmm36 ?   hubert santuz
      • [gmx-users] errors with charmm36 ?   Albert
      • [gmx-users] errors with charmm36 ?   Justin Lemkul
      • [gmx-users] errors with charmm36 ?   Albert
      • [gmx-users] errors with charmm36 ?   hubert santuz
      • [gmx-users] errors with charmm36 ?   Justin Lemkul
      • [gmx-users] errors with charmm36 ?   Albert
      • [gmx-users] errors with charmm36 ?   Thomas Piggot
      • [gmx-users] errors with charmm36 ?   Manu Vajpai
• [gmx-users] Reg Replica exchange Molecular dynamics   vidhya sankar
  • [gmx-users] Reg Replica exchange Molecular dynamics   Mark Abraham
  • [gmx-users] Reg Replica exchange Molecular dynamics   João Henriques
• [gmx-users] Reg Replica exchange Molecular dynamics   vidhya sankar
  • [gmx-users] Reg Replica exchange Molecular dynamics   Justin Lemkul
• [gmx-users] How much should epsilon-r be set?   李晴
  • [gmx-users] How much should epsilon-r be set?   Justin Lemkul
• [gmx-users] Computing melting point   Golshan Hejazi
  • [gmx-users] Computing melting point   Suzen, Mehmet
• [gmx-users] errors with charmm36 ?   Justin Lemkul
• [gmx-users] name problem   Albert
  • [gmx-users] name problem   jkrieger at mrc-lmb.cam.ac.uk
  • [gmx-users] name problem   Justin Lemkul
• [gmx-users] how to modify the shake algorithm   Yuan Hu
  • [gmx-users] how to modify the shake algorithm   Mark Abraham
• [gmx-users] Any ideas to evaluate 2D sliced RDF   Bin Liu
• [gmx-users] Polymer Dihedral Angle Definition   decaiyu
  • [gmx-users] Polymer Dihedral Angle Definition   Justin Lemkul
• [gmx-users] How to define pull-init for two pull groups   Rini Gupta
  • [gmx-users] How to define pull-init for two pull groups   Justin Lemkul
• [gmx-users] non-native contatcs   suhani nagpal
  • [gmx-users] non-native contatcs   bipin singh
    • [gmx-users] non-native contatcs   Justin Lemkul
      • [gmx-users] non-native contatcs   bipin singh
      • [gmx-users] non-native contatcs   rajat desikan
      • [gmx-users] non-native contatcs   suhani nagpal
      • [gmx-users] non-native contatcs   bipin singh
      • [gmx-users] non-native contatcs   suhani nagpal
      • [gmx-users] non-native contatcs   bipin singh
      • [gmx-users] non-native contatcs   suhani nagpal
• [gmx-users] gromacs cpu v/s gpu   Gurunath Katagi
  • [gmx-users] gromacs cpu v/s gpu   Tsjerk Wassenaar
  • [gmx-users] gromacs cpu v/s gpu   Pratiti Bhadra
• [gmx-users] PMF_Association   parisa amani
• [gmx-users] LR electrostatics in single point energy calculations   rajat desikan
  • [gmx-users] LR electrostatics in single point energy calculations   Justin Lemkul
    • [gmx-users] LR electrostatics in single point energy calculations   rajat desikan
• [gmx-users] g_order (warning)   shahab shariati
  • [gmx-users] g_order (warning)   Justin Lemkul
• [gmx-users] Introducing DUMMY atom and top file modification   Golshan Hejazi
• [gmx-users] pdb2gmx   jwillcox at andrew.cmu.edu
  • [gmx-users] pdb2gmx   Justin Lemkul
• [gmx-users] -norandom option removed?   Albert
  • [gmx-users] -norandom option removed?   Justin Lemkul
• [gmx-users] LR electrostatics in single point energy calculations   Justin Lemkul
  • [gmx-users] LR electrostatics in single point energy calculations   rajat desikan
    • [gmx-users] LR electrostatics in single point energy calculations   Justin Lemkul
• [gmx-users] scale tabulated non-bonded potentials?   Steven Neumann
  • [gmx-users] scale tabulated non-bonded potentials?   Mark Abraham
    • [gmx-users] scale tabulated non-bonded potentials?   Steven Neumann
      • [gmx-users] scale tabulated non-bonded potentials?   Mark Abraham
• [gmx-users] Introducing DUMMY atom and top file modification   Björn Sommer
  • [gmx-users] Introducing DUMMY atom and top file modification   Golshan Hejazi
    • [gmx-users] Introducing DUMMY atom and top file modification   Justin Lemkul
• [gmx-users] Trouble with pdb2gmx and cysteines   Steve
  • [gmx-users] Trouble with pdb2gmx and cysteines   Mark Abraham
• [gmx-users] trouble with gaia....   Marc Hömberger
  • [gmx-users] trouble with gaia....   Marc Hömberger
• [gmx-users] Cmake instruction file of new gromacs version trouble?   Christian Wagner
• [gmx-users] About Tutorials   vidhya sankar
  • [gmx-users] About Tutorials   bharat gupta
• [gmx-users] gromacs bond restraints   Neha Gandhi
  • [gmx-users] gromacs bond restraints   Mark Abraham
    • [gmx-users] gromacs bond restraints   Neha Gandhi
      • [gmx-users] gromacs bond restraints   Mark Abraham
• [gmx-users] g_helix segmentation fault grom-4.6.5   tarak karmakar
  • [gmx-users] g_helix segmentation fault grom-4.6.5   Mark Abraham
    • [gmx-users] g_helix segmentation fault grom-4.6.5   tarak karmakar
• [gmx-users] Crashes when doing free energy due to pressure and LINCS warnings   Matteo Aldeghi
• [gmx-users] protein-ligand complex   Mahboobeh Eslami
  • [gmx-users] protein-ligand complex   Justin Lemkul
    • [gmx-users] protein-ligand complex   Mahboobeh Eslami
      • [gmx-users] protein-ligand complex   Mahboobeh Eslami
      • [gmx-users] protein-ligand complex   Justin Lemkul
      • [gmx-users] protein-ligand complex   Mahboobeh Eslami
      • [gmx-users] protein-ligand complex   Justin Lemkul
      • [gmx-users] protein-ligand complex   Mahboobeh Eslami
      • [gmx-users] protein-ligand complex   Justin Lemkul
      • [gmx-users] protein-ligand complex   Mahboobeh Eslami
      • [gmx-users] protein-ligand complex   Justin Lemkul
      • [gmx-users] protein-ligand complex   Justin Lemkul
• [gmx-users] enthalpy of CNT in water   M S
• [gmx-users] How to calculate Pseudo dihedral angle as a function of time.   Kartheek
  • [gmx-users] How to calculate Pseudo dihedral angle as a function of time.   Justin Lemkul
• [gmx-users] GROMACS and Packmol installation on Mac   saly jackson
  • [gmx-users] GROMACS and Packmol installation on Mac   Justin Lemkul
• [gmx-users] normal mode analysis for high frequency vibrations   Hao Ren
  • [gmx-users] normal mode analysis for high frequency vibrations   abhijit Kayal
• [gmx-users] gromacs.org_gmx-users Digest, Vol 117, Issue 47   Hao Ren
  • [gmx-users] gromacs.org_gmx-users Digest, Vol 117, Issue 47   abhijit Kayal
• [gmx-users] which methods would be better?   Albert
• [gmx-users] amidation at Met   Albert
  • [gmx-users] amidation at Met   Justin Lemkul
    • [gmx-users] amidation at Met   Albert
• [gmx-users] Vacuum disappear after NPT equilibration?   Guangwei Jiang
  • [gmx-users] Vacuum disappear after NPT equilibration?   Justin Lemkul
    • [gmx-users] Vacuum disappear after NPT equilibration?   Guangwei Jiang
      • [gmx-users] Vacuum disappear after NPT equilibration?   Justin Lemkul
      • [gmx-users] Vacuum disappear after NPT equilibration?   Guangwei Jiang
      • [gmx-users] Vacuum disappear after NPT equilibration?   Mark Abraham
      • [gmx-users] Vacuum disappear after NPT equilibration?   Guangwei Jiang
      • [gmx-users] Vacuum disappear after NPT equilibration?   Justin Lemkul
      • [gmx-users] Vacuum disappear after NPT equilibration?   Mark Abraham
• [gmx-users] Workshop on the State of Free Energy Calculations in Drug Design   Michael Shirts
• [gmx-users] problems with Cysteines   Steve
  • [gmx-users] problems with Cysteines   Justin Lemkul
    • [gmx-users] problems with Cysteines   Steve
• [gmx-users] How to define pull-init for two pull groups   Rini Gupta
  • [gmx-users] How to define pull-init for two pull groups   Justin Lemkul
• [gmx-users] tutor files   John Doe
  • [gmx-users] tutor files   Mark Abraham
• [gmx-users] choose the reference structure of Gromacs   Ahmet yıldırım
  • [gmx-users] choose the reference structure of Gromacs   Mark Abraham
• [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   GtrAngus
  • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   Mark Abraham
    • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   Maps99
      • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   Szilárd Páll
      • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   GtrAngus
      • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   GtrAngus
      • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   Justin Lemkul
      • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   Mark Abraham
  • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   Rossen Apostolov
    • [gmx-users] Installing Gromacs 4.6.5 - Problem with FFTW   GtrAngus
• [gmx-users] grompp error - no molecules were defined in the system   rankinb
  • [gmx-users] grompp error - no molecules were defined in the system   Justin Lemkul
• [gmx-users] Compressibility in lipid membranes   panzu
• [gmx-users] Tables for user-defined potentials   rankinb
  • [gmx-users] Tables for user-defined potentials   Justin Lemkul
• [gmx-users] TIP4ew water and velocities on dummy atoms   Antila Hanne
  • [gmx-users] TIP4ew water and velocities on dummy atoms   Mark Abraham
    • [gmx-users] TIP4ew water and velocities on dummy atoms   Hanne Antila
      • [gmx-users] TIP4ew water and velocities on dummy atoms   sumanc
  • [gmx-users] TIP4ew water and velocities on dummy atoms   sumanc
• [gmx-users] grompp erro   Albert
  • [gmx-users] grompp erro   Justin Lemkul
    • [gmx-users] grompp erro   Albert
      • [gmx-users] grompp erro   Justin Lemkul
      • [gmx-users] grompp erro   Albert
      • [gmx-users] grompp erro   Justin Lemkul
      • [gmx-users] grompp erro   Albert
• [gmx-users] grompp erro   Justin Lemkul
  • [gmx-users] grompp erro   Albert
    • [gmx-users] grompp erro   Mark Abraham
      • [gmx-users] grompp erro   Albert
      • [gmx-users] grompp erro   Mark Abraham
      • [gmx-users] grompp erro   Justin Lemkul
• [gmx-users] pca   pratibha kapoor
  • [gmx-users] pca   lloyd riggs
• [gmx-users] mdrun - I/O or system error: No such file or directory   Carlos Familia
  • [gmx-users] mdrun - I/O or system error: No such file or directory   Mirco Wahab
• [gmx-users] the complex jump out of box   tsikosek
• [gmx-users] future of shell completions in GROMACS   Mark Abraham
• [gmx-users] protein ligand tutorial   Albert
  • [gmx-users] protein ligand tutorial   Justin Lemkul
    • [gmx-users] protein ligand tutorial   Tsjerk Wassenaar
      • [gmx-users] protein ligand tutorial   Albert
      • [gmx-users] protein ligand tutorial   Justin Lemkul
• [gmx-users] future of shell completions in GROMACS   Mark Abraham
  • [gmx-users] future of shell completions in GROMACS   Djurre de Jong-Bruinink
    • [gmx-users] future of shell completions in GROMACS   Szilárd Páll
      • [gmx-users] future of shell completions in GROMACS   jkrieger at mrc-lmb.cam.ac.uk
      • [gmx-users] future of shell completions in GROMACS   Szilárd Páll
      • [gmx-users] future of shell completions in GROMACS   jkrieger at mrc-lmb.cam.ac.uk
      • [gmx-users] future of shell completions in GROMACS   Teemu Murtola
      • [gmx-users] future of shell completions in GROMACS   Szilárd Páll
      • [gmx-users] future of shell completions in GROMACS   Tsjerk Wassenaar
      • [gmx-users] future of shell completions in GROMACS   Mark Abraham
    • [gmx-users] future of shell completions in GROMACS   Teemu Murtola
  • [gmx-users] future of shell completions in GROMACS   ms
  • [gmx-users] future of shell completions in GROMACS   Jan Meinke
• [gmx-users] New Local Stress/Lateral Pressure Code Available   Juan M. Vanegas
• [gmx-users] How to build a 20 unit chain of chondroitin 6 sulfate? Help needed!   Libin
  • [gmx-users] How to build a 20 unit chain of chondroitin 6 sulfate? Help needed!   Justin Lemkul
• [gmx-users] Maximal nrexcl   cynthiahong1983
  • [gmx-users] Maximal nrexcl   Francis Jing
    • [gmx-users] Maximal nrexcl   cynthiahong1983
• [gmx-users] Maximal nrexcl   cynthiahong1983
  • [gmx-users] Maximal nrexcl   Justin Lemkul
    • [gmx-users] Maximal nrexcl   cynthiahong1983
    • [gmx-users] Maximal nrexcl   Mark Abraham
• [gmx-users] question   Andrew Bostick
  • [gmx-users] question   jkrieger at mrc-lmb.cam.ac.uk
• [gmx-users] question   Andrew Bostick
  • [gmx-users] question   jkrieger at mrc-lmb.cam.ac.uk
• [gmx-users] question   Andrew Bostick
  • [gmx-users] question   jkrieger at mrc-lmb.cam.ac.uk
    • [gmx-users] question   jkrieger at mrc-lmb.cam.ac.uk
      • [gmx-users] question   Teemu Murtola
      • [gmx-users] question   jkrieger at mrc-lmb.cam.ac.uk
• [gmx-users] tabulated potentials on GPU?   Steven Neumann
  • [gmx-users] tabulated potentials on GPU?   Mark Abraham
    • [gmx-users] tabulated potentials on GPU?   Szilárd Páll
• [gmx-users] problem of GLUP   Albert
  • [gmx-users] problem of GLUP   Justin Lemkul
    • [gmx-users] problem of GLUP   Albert
• [gmx-users] Number Density   dariush
  • [gmx-users] Number Density   Justin Lemkul
• [gmx-users] GTX card vs Kepler card   Jianguo Li
  • [gmx-users] GTX card vs Kepler card   Mirco Wahab
• [gmx-users] Unexpected lincs errors for OH groups in protein   Erik Marklund
  • [gmx-users] Unexpected lincs errors for OH groups in protein   Erik Marklund
• [gmx-users] phosphate amino acid   Albert
  • [gmx-users] phosphate amino acid   Justin Lemkul
• [gmx-users] Free energy perturbation parameters sc-alpha sc-power sc-sigma   Francesca Vitalini
  • [gmx-users] Free energy perturbation parameters sc-alpha sc-power sc-sigma   bipin singh
    • [gmx-users] Free energy perturbation parameters sc-alpha sc-power sc-sigma   Francesca Vitalini
      • [gmx-users] Free energy perturbation parameters sc-alpha sc-power sc-sigma   bipin singh
• [gmx-users] Umbrella sampling   Guo, Yanan
  • [gmx-users] Umbrella sampling   Justin Lemkul
• [gmx-users] why does trjconv need a tpr file   Rafael I. Silverman y de la Vega
  • [gmx-users] why does trjconv need a tpr file   Justin Lemkul
    • [gmx-users] why does trjconv need a tpr file   Rafael I. Silverman y de la Vega
      • [gmx-users] why does trjconv need a tpr file   Justin Lemkul
      • [gmx-users] why does trjconv need a tpr file   Rafael I. Silverman y de la Vega
• [gmx-users] tpr file   shahab shariati
  • [gmx-users] tpr file   Justin Lemkul
• [gmx-users] Linking problem   Xu Dong Huang
  • [gmx-users] Linking problem   Justin Lemkul
  • [gmx-users] Linking problem   Mark Abraham
• [gmx-users] Changing temperature and pressure in lipid bilayer simulation.   jhosamelly
  • [gmx-users] Changing temperature and pressure in lipid bilayer simulation.   Justin Lemkul
    • [gmx-users] Changing temperature and pressure in lipid bilayer simulation.   jhosamelly
      • [gmx-users] Changing temperature and pressure in lipid bilayer simulation.   Justin Lemkul
• [gmx-users] Genion command not working   srinivasa rao lanke
  • [gmx-users] Genion command not working   Tsjerk Wassenaar
    • [gmx-users] Genion command not working   srinivasa rao lanke
• [gmx-users] free energy perturbation segmentation fault.   Francesca Vitalini
• [gmx-users] reseed   Jacopo Sgrignani
  • [gmx-users] reseed   Mark Abraham
• [gmx-users] Rerun error   Shima Arasteh
  • [gmx-users] Rerun error   Mark Abraham
    • [gmx-users] Rerun error   Shima Arasteh
      • [gmx-users] Rerun error   Mark Abraham
  • [gmx-users] Rerun error   Christian Wennberg
• [gmx-users] Problems with mdrun (version 4.6.5) and CPU-type: Xeon E5472   Thomas Schlesier
  • [gmx-users] Problems with mdrun (version 4.6.5) and CPU-type: Xeon E5472   Teemu Murtola
• [gmx-users] Rerun error   Shima Arasteh
  • [gmx-users] Rerun error   Shima Arasteh
    • [gmx-users] Rerun error   Justin Lemkul
• [gmx-users] pullx and pullf   shivangi nangia
  • [gmx-users] pullx and pullf   Justin Lemkul
    • [gmx-users] pullx and pullf   shivangi nangia
      • [gmx-users] pullx and pullf   Justin Lemkul
      • [gmx-users] pullx and pullf   shivangi nangia
• [gmx-users] Pull code vs. manual pull for umbrella sampling   shivangi nangia
  • [gmx-users] Pull code vs. manual pull for umbrella sampling   Justin Lemkul
    • [gmx-users] Pull code vs. manual pull for umbrella sampling   shivangi nangia
      • [gmx-users] Pull code vs. manual pull for umbrella sampling   Justin Lemkul
      • [gmx-users] Pull code vs. manual pull for umbrella sampling   shivangi nangia
      • [gmx-users] Pull code vs. manual pull for umbrella sampling   Justin Lemkul
      • [gmx-users] Pull code vs. manual pull for umbrella sampling   shivangi nangia
      • [gmx-users] Pull code vs. manual pull for umbrella sampling   shivangi nangia
      • [gmx-users] Pull code vs. manual pull for umbrella sampling   Justin Lemkul
• [gmx-users] Question Re. KALP-15 in DPPC tutorial   jhosamelly
  • [gmx-users] Question Re. KALP-15 in DPPC tutorial   Justin Lemkul
    • [gmx-users] Question Re. KALP-15 in DPPC tutorial   jhosamelly
      • [gmx-users] Question Re. KALP-15 in DPPC tutorial   Justin Lemkul
      • [gmx-users] Question Re. KALP-15 in DPPC tutorial   jhosamelly
      • [gmx-users] Question Re. KALP-15 in DPPC tutorial   Justin Lemkul
      • [gmx-users] Question Re. KALP-15 in DPPC tutorial   jhosamelly
      • [gmx-users] Question Re. KALP-15 in DPPC tutorial   jhosamelly
      • [gmx-users] Question Re. KALP-15 in DPPC tutorial   Justin Lemkul
• [gmx-users] introducing "HISE" to gromos43a1   Saman Shahriyari
  • [gmx-users] introducing "HISE" to gromos43a1   Justin Lemkul
    • [gmx-users] introducing "HISE" to gromos43a1   Saman Shahriyari
      • [gmx-users] introducing "HISE" to gromos43a1   Justin Lemkul
      • [gmx-users] introducing "HISE" to gromos43a1   Sajad Ahrari
• [gmx-users] Carboxylate OPLS-AA parameters   rankinb
• [gmx-users] OPLS added parameters   Andres Ortega
  • [gmx-users] OPLS added parameters   Justin Lemkul
• [gmx-users] Carboxylate OPLS-AA parameters   kahlen at mpip-mainz.mpg.de
  • [gmx-users] Carboxylate OPLS-AA parameters   rankinb
    • [gmx-users] Carboxylate OPLS-AA parameters   Justin Lemkul
      • [gmx-users] Carboxylate OPLS-AA parameters   rankinb
      • [gmx-users] Carboxylate OPLS-AA parameters   Justin Lemkul
      • [gmx-users] Carboxylate OPLS-AA parameters   rankinb
      • [gmx-users] Carboxylate OPLS-AA parameters   Justin Lemkul
      • [gmx-users] Carboxylate OPLS-AA parameters   rankinb
      • [gmx-users] Carboxylate OPLS-AA parameters   rankinb
      • [gmx-users] Carboxylate OPLS-AA parameters   rankinb
      • [gmx-users] Carboxylate OPLS-AA parameters   Justin Lemkul
• [gmx-users] introducing "HISE" to gromos43a1   Justin Lemkul
  • [gmx-users] introducing "HISE" to gromos43a1   Sajad Ahrari
• [gmx-users] tc-grps   M Nourollahi
  • [gmx-users] tc-grps   Mark Abraham
• [gmx-users] Rerun error   Shima Arasteh
  • [gmx-users] Rerun error   Mark Abraham
    • [gmx-users] Rerun error   Shima Arasteh
      • [gmx-users] Rerun error   Mark Abraham
• [gmx-users] center of dodecahedron   Mahboobeh Eslami
  • [gmx-users] center of dodecahedron   Justin Lemkul
  • [gmx-users] center of dodecahedron   Mark Abraham
    • [gmx-users] center of dodecahedron   Tsjerk Wassenaar
• [gmx-users] can we differentiate it?   Albert
  • [gmx-users] can we differentiate it?   Tsjerk Wassenaar
    • [gmx-users] can we differentiate it?   Albert
      • [gmx-users] can we differentiate it?   Mark Abraham
• [gmx-users] Adding Ions step   Mahboobeh Eslami
  • [gmx-users] Adding Ions step   Mark Abraham
• [gmx-users] Aquaporin in DOPC   jhosamelly
  • [gmx-users] Aquaporin in DOPC   Justin Lemkul
• [gmx-users] Problems with mdrun (version 4.6.5) and CPU-type: Xeon E5472   Thomas Schlesier
• [gmx-users] g_helixorient help   rajat desikan
  • [gmx-users] g_helixorient help   rajat desikan
    • [gmx-users] g_helixorient help   bipin singh
• [gmx-users] graphics card fail during mdrun   unitALX
  • [gmx-users] graphics card fail during mdrun   Szilárd Páll
• [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...   bipin singh
    • [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...   bipin singh
      • [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...   bipin singh
      • [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] free energy calculations for reference state for constant pH MD simulations...   bipin singh
      • [gmx-users] free energy calculations for reference state for constant pH MD simulations...   bipin singh
      • [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...   Ozbil, Mehmet
      • [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] free energy calculations for reference state for constant pH MD simulations...   Ozbil, Mehmet
• [gmx-users] multiple GPU on multiple nodes   jhon michael espinosa duran
  • [gmx-users] multiple GPU on multiple nodes   Szilárd Páll
• [gmx-users] Error in grompp for protein-ligand tutorial   José Adriano da Silva
  • [gmx-users] Error in grompp for protein-ligand tutorial   Justin Lemkul
• [gmx-users] At what point is the random seed generated?   Trayder Thomas
  • [gmx-users] At what point is the random seed generated?   David van der Spoel
    • [gmx-users] At what point is the random seed generated?   Mark Abraham
      • [gmx-users] At what point is the random seed generated?   Trayder Thomas
      • [gmx-users] At what point is the random seed generated?   Mark Abraham
      • [gmx-users] At what point is the random seed generated?   Szilárd Páll
• [gmx-users] job error in cluster   Albert
  • [gmx-users] job error in cluster   Mark Abraham
    • [gmx-users] job error in cluster   José Adriano da Silva
• [gmx-users] program update   JuYeon
  • [gmx-users] program update   Justin Lemkul
• [gmx-users] how can I exclude the solvent from the output?   Athina Meletiou
  • [gmx-users] how can I exclude the solvent from the output?   Mark Abraham
• [gmx-users] Error in grompp for protein-ligand tutorial   Justin Lemkul
• [gmx-users] Supported features in Gromacs on GPU   Andrew DeYoung
  • [gmx-users] Supported features in Gromacs on GPU   Mark Abraham
• [gmx-users] Temperature in Brownian Dynamics simulation   arrow50311
  • [gmx-users] Temperature in Brownian Dynamics simulation   Justin Lemkul
• [gmx-users] How to visualize the Free Energy Landscape file generated by g_sham   Monoj Mon Kalita
  • [gmx-users] How to visualize the Free Energy Landscape file generated by g_sham   tarak karmakar
• [gmx-users] CELLmicrocosmos 2.2.2 MembraneEditor & VizBi 2014 Workshop Announcement   Björn Sommer
• [gmx-users] Plumed-2 WTMetadynamics PBC   tarak karmakar
• [gmx-users] pbc problem   Atila Petrosian
  • [gmx-users] pbc problem   tarak karmakar
• [gmx-users] GROMACS 5.0 - second beta released!   Mark Abraham
  • [gmx-users] GROMACS 5.0 - second beta released!   Mirco Wahab
    • [gmx-users] GROMACS 5.0 - second beta released!   Mirco Wahab
      • [gmx-users] GROMACS 5.0 - second beta released!   Mark Abraham
• [gmx-users] g_cluster   Albert
  • [gmx-users] g_cluster   Tsjerk Wassenaar
• [gmx-users] pbc problem   Atila Petrosian
  • [gmx-users] pbc problem   Justin Lemkul
• [gmx-users] Plumed-2 WTMetadynamics PBC   Carlo Camilloni
  • [gmx-users] Plumed-2 WTMetadynamics PBC   tarak karmakar
• [gmx-users] pbc problem   Atila Petrosian
• [gmx-users] trjorder   shahab shariati
  • [gmx-users] trjorder   Justin Lemkul
• [gmx-users] pbc problem   Atila Petrosian
  • [gmx-users] pbc problem   Justin Lemkul
• [gmx-users] wall problem   Albert
  • [gmx-users] wall problem   Justin Lemkul
    • [gmx-users] wall problem   Albert
      • [gmx-users] wall problem   Thomas Piggot
• [gmx-users] distance between substrate and enzyme after MD   SEMRAN İPEK
  • [gmx-users] distance between substrate and enzyme after MD   Justin Lemkul
  • [gmx-users] distance between substrate and enzyme after MD   tarak karmakar
• [gmx-users] try   SEMRAN İPEK
• [gmx-users] Supported features in Gromacs on GPU   Andrew DeYoung
  • [gmx-users] Supported features in Gromacs on GPU   Mark Abraham
• [gmx-users] GROMACS 5.0 - second beta released!   Roland Schulz
• [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   Szilárd Páll
  • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   AOWI (Anders Ossowicki)
    • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   Szilárd Páll
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   AOWI (Anders Ossowicki)
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   Szilárd Páll
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   AOWI (Anders Ossowicki)
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   Szilárd Páll
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   AOWI (Anders Ossowicki)
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   Szilárd Páll
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   AOWI (Anders Ossowicki)
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   Szilárd Páll
      • [gmx-users] [gmx-developers] Fatal error: cudaStreamSynchronize failed in cu_blockwait_nb   AOWI (Anders Ossowicki)
• [gmx-users] trjorder   shahab shariati
  • [gmx-users] trjorder   Justin Lemkul
• [gmx-users] Installation: problem with Mkl library   lucaam86
• [gmx-users] MD SIMULATIONS ON A CLUSTER   MUSYOKA THOMMAS
  • [gmx-users] MD SIMULATIONS ON A CLUSTER   lloyd riggs
  • [gmx-users] MD SIMULATIONS ON A CLUSTER   Mark Abraham
• [gmx-users] Is version 5.0 generating portable binaries?   Raffaella D'Auria
  • [gmx-users] Is version 5.0 generating portable binaries?   Mark Abraham
    • [gmx-users] Is version 5.0 generating portable binaries?   jkrieger at mrc-lmb.cam.ac.uk
• [gmx-users] Simulate Lennard-Jones System   Zhikun
  • [gmx-users] Simulate Lennard-Jones System   tarak karmakar
• [gmx-users] Is version 5.0 generating portable binaries?   Erik Lindahl
  • [gmx-users] Is version 5.0 generating portable binaries?   Szilárd Páll
    • [gmx-users] Is version 5.0 generating portable binaries?   Mark Abraham
      • [gmx-users] Is version 5.0 generating portable binaries?   Mark Abraham
• [gmx-users] pbc   Kannan S
  • [gmx-users] pbc   Mark Abraham
  • [gmx-users] pbc   Tsjerk Wassenaar
    • [gmx-users] pbc   kannan
      • [gmx-users] pbc   Justin Lemkul
• [gmx-users] PLUMED tutorial 2014   Gareth Tribello
• [gmx-users] Umbrella Sampling   Guo, Yanan
• [gmx-users] Supported features in Gromacs on GPU   Andrew DeYoung

Last message date: Fri Jan 31 21:25:42 CET 2014
Archived on: Fri Jan 31 21:25:44 CET 2014

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