January 2014 Archives by author

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

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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