September 2013 Archives by date

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Starting: Sun Sep 1 00:37:35 CEST 2013
Ending: Mon Sep 30 22:58:02 CEST 2013
Messages: 646

[gmx-users] grompy and how to call energy routine Mark Abraham
[gmx-users] grompy and how to call energy routine Gianluca Interlandi
[gmx-users] Umbrella Sampling PMF Shima Arasteh
[gmx-users] Umbrella Sampling PMF Justin Lemkul
[gmx-users] quesion mjm136525 at yahoo.com
[gmx-users] quesion Justin Lemkul
[gmx-users] is there any tool for flexibility? Albert
[gmx-users] is there any tool for flexibility? Justin Lemkul
[gmx-users] is there any tool for flexibility? Albert
[gmx-users] is there any tool for flexibility? Justin Lemkul
[gmx-users] question about g_hbond Nidhi Katyal
[gmx-users] question about g_hbond Justin Lemkul
[gmx-users] is there any tool for flexibility? João M. Damas
[gmx-users] is there any tool for flexibility? Thomas Evangelidis
[gmx-users] question about g_hbond Nidhi Katyal
[gmx-users] question about g_hbond Justin Lemkul
[gmx-users] question about g_hbond Nidhi Katyal
[gmx-users] question about g_hbond Justin Lemkul
[gmx-users] question about g_hbond Nidhi Katyal
[gmx-users] question about g_hbond Justin Lemkul
[gmx-users] question about g_hydorder Nidhi Katyal
[gmx-users] Re: Gromacs: GPU detection Szilárd Páll
[gmx-users] Distance restraints exploding system Trayder Thomas
[gmx-users] Ligand charge issues Muhammad Ayaz Anwar
[gmx-users] Ligand charge issues Alan
[gmx-users] adding ETHANOL to CGennFF in gromacs has problem Golshan Hejazi
[gmx-users] adding ETHANOL to CGennFF in gromacs has problem Justin Lemkul
[gmx-users] adding ETHANOL to CGennFF in gromacs has problem Justin Lemkul
[gmx-users] adding ETHANOL to CGennFF in gromacs has problem Golshan Hejazi
[gmx-users] adding ETHANOL to CGennFF in gromacs has problem Justin Lemkul
[gmx-users] Distance restraints exploding system Rafael I. Silverman y de la Vega
[gmx-users] Long range Lennard Jones Szilárd Páll
[gmx-users] Re: MD vs. free energy simulations Jernej Zidar
[gmx-users] Re: MD vs. free energy simulations Justin Lemkul
[gmx-users] Several questions about the GPU version grita
[gmx-users] (no subject) Prajisha Sujaya
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Position Restrained of ions Steven Neumann
[gmx-users] Select atoms in a residue ABEL Stephane 175950
[gmx-users] Position Restrained of ions Justin Lemkul
[gmx-users] Select atoms in a residue Justin Lemkul
[gmx-users] Steered MD in gromacs hanna pdb
[gmx-users] Several questions about the GPU version Mark Abraham
[gmx-users] Re: Select atoms in a residue ABEL Stephane 175950
[gmx-users] Re: Select atoms in a residue Justin Lemkul
[gmx-users] Steered MD in gromacs Justin Lemkul
[gmx-users] AVX libraries with GMX4.6.3 Ali Sinan Saglam
[gmx-users] AVX libraries with GMX4.6.3 Mark Abraham
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Guanglei Cui
[gmx-users] psf2top: a tool for converting NAMD PSF files to GROMACS topologies Reza
[gmx-users] Error bar for free energy afsaneh maleki
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Justin Lemkul
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Guanglei Cui
[gmx-users] Steered MD in gromacs Gianluca Interlandi
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Mark Abraham
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Guanglei Cui
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Mark Abraham
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Szilárd Páll
[gmx-users] Steered MD in gromacs Justin Lemkul
[gmx-users] fluctuation of energy in rerun Nilesh Dhumal
[gmx-users] Steered MD in gromacs Gianluca Interlandi
[gmx-users] Re: MD vs. free energy simulations Jernej Zidar
[gmx-users] parameters for Hem ligated with co 라지브간디
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Guanglei Cui
[gmx-users] jwe1050i + jwe0019i errors = SIGSEGV (Fujitsu) James
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Mark Abraham
[gmx-users] jwe1050i + jwe0019i errors = SIGSEGV (Fujitsu) Mark Abraham
[gmx-users] fluctuation of energy in rerun Mark Abraham
[gmx-users] help Prajisha Sujaya
[gmx-users] help Justin Lemkul
[gmx-users] g_saxs Kukol, Andreas
[gmx-users] g_saxs Justin Lemkul
[gmx-users] g_saxs Kukol, Andreas
[gmx-users] g_saxs Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] gromacs 4.6.3 and Intel compiiler 11.x Guanglei Cui
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Justin Lemkul
[gmx-users] Documentation for the variables used in gromacs sourcecode HANNIBAL LECTER
[gmx-users] Documentation for the variables used in gromacs sourcecode Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Justin Lemkul
[gmx-users] The optimal PME mesh load for parallel simulations is below 0.5 Steven Neumann
[gmx-users] simulation explode while switching from NVT to NPT Golshan Hejazi
[gmx-users] REMD vs MD Nur Syafiqah Abdul Ghani
[gmx-users] simulation explode while switching from NVT to NPT Rafael I. Silverman y de la Vega
[gmx-users] GROMOS53a6 c12 of CH2 and CH3 in pairtypes incosistent with FF paper Dallas Warren
[gmx-users] Regenerating tpr files Piduru Viswanath
[gmx-users] REMD vs MD hanna pdb
[gmx-users] GROMOS53a6 c12 of CH2 and CH3 in pairtypes incosistent with FF paper Justin Lemkul
[gmx-users] Regenerating tpr files Justin Lemkul
[gmx-users] Re: fluctuation of energy in rerun Brad Van Oosten
[gmx-users] CfP: 4th International Workshop on Model-driven Approaches for Simulation Engineering part of the Symposium on Theory of Modeling and Simulation (SCS SpringSim 2014) Daniele Gianni
[gmx-users] Distance restraints exploding system Trayder Thomas
[gmx-users] multiple chain Nur Syafiqah Abdul Ghani
[gmx-users] multiple chain Justin Lemkul
[gmx-users] Re: multiple chain shika
[gmx-users] Re: multiple chain Justin Lemkul
[gmx-users] Re: Segmentation Fault using g_cluster deplazes
[gmx-users] Re: Segmentation Fault using g_cluster deplazes
[gmx-users] Re: Segmentation Fault using g_cluster deplazes
[gmx-users] Re: Segmentation Fault using g_cluster deplazes
[gmx-users] Re: Segmentation Fault using g_cluster Tsjerk Wassenaar
[gmx-users] Re: Segmentation Fault using g_cluster deplazes
[gmx-users] Re: Segmentation Fault using g_cluster deplazes
[gmx-users] Re: Segmentation Fault using g_cluster Tsjerk Wassenaar
[gmx-users] Setting multiple coordination distances in constrained system Alexander Björling
[gmx-users] Seeking solution for the error "Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms". Santhosh Kumar Nagarajan
[gmx-users] Seeking solution for the error "Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms". Justin Lemkul
[gmx-users] simulation explode while switching from NVT to NPT Golshan Hejazi
[gmx-users] simulation explode while switching from NVT to NPT Justin Lemkul
[gmx-users] Atom ordering for RB dihedrals in OPLS-AA prateekj
[gmx-users] Help on itp and pdb R R S Pissurlenkar
[gmx-users] NMR restrained MD Rama
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] Help on itp and pdb Justin Lemkul
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Atom ordering for RB dihedrals in OPLS-AA Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Install gromacs4.6.3 with mpi Qin Qiao
[gmx-users] Re: Install gromacs4.6.3 with mpi Qin Qiao
[gmx-users] reg GPU Mdrun Error vidhya sankar
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] installing Gromacs4.6.3 on cygwin shahid nayeem
[gmx-users] GaussView 4.0 and ITP adjuster MUSYOKA THOMMAS
[gmx-users] NMR restrained MD Mark Abraham
[gmx-users] g_polystat: eigenvectors of the gyration tensor gtesei
[gmx-users] g_current Nilesh Dhumal
[gmx-users] Ligand Topologies MUSYOKA THOMMAS
[gmx-users] Ligand Topologies Mark Abraham
[gmx-users] GaussView 4.0 and ITP adjuster Dr. Vitaly Chaban
[gmx-users] GaussView 4.0 and ITP adjuster MUSYOKA THOMMAS
[gmx-users] GaussView 4.0 and ITP adjuster Dr. Vitaly Chaban
[gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1 Richard Broadbent
[gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1 Mark Abraham
[gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1 Richard Broadbent
[gmx-users] intermittent changes in energy drift following simulation restarts in v4.6.1 Mark Abraham
[gmx-users] g_current Florian Dommert
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Guanglei Cui
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Szilárd Páll
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Guanglei Cui
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin shahid nayeem
[gmx-users] Umbrella sampling simulations using make_edi with -restrain and -harmonic Chen, Po-chia
[gmx-users] Umbrella sampling simulations using make_edi with -restrain and -harmonic Carsten Kutzner
[gmx-users] Adding ligand structure information obtained from ATB into the pdb2gmx gro file (obtained using GROMACS) MUSYOKA THOMMAS
[gmx-users] xpm2ps Neha Gandhi
[gmx-users] Adding ligand structure information obtained from ATB into the pdb2gmx gro file (obtained using GROMACS) Mark Abraham
[gmx-users] xpm2ps Justin Lemkul
[gmx-users] Adding ligand structure information obtained from ATB into the pdb2gmx gro file (obtained using GROMACS) MUSYOKA THOMMAS
Fwd: [gmx-users] xpm2ps Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin Mirco Wahab
[gmx-users] NMR restrained MD Rafael I. Silverman y de la Vega
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Freeze + NPT + constraints HANNIBAL LECTER
[gmx-users] NMR restrained MD Rafael I. Silverman y de la Vega
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] Freeze + NPT + constraints Justin Lemkul
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Re: plans for mdrun features to deprecate in GROMACS 5.0 Mark Abraham
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Freeze + NPT + constraints HANNIBAL LECTER
[gmx-users] Freeze + NPT + constraints Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] average pressure of a system Dwey
[gmx-users] average pressure of a system Dallas Warren
[gmx-users] average pressure of a system Justin Lemkul
[gmx-users] RE: average pressure of a system Dwey Kauffman
[gmx-users] ERROR while compiling gromacs4.6.1 Golshan Hejazi
[gmx-users] RE: average pressure of a system Justin Lemkul
[gmx-users] RE: average pressure of a system Dallas Warren
[gmx-users] RE: average pressure of a system Dwey Kauffman
[gmx-users] Error in Installing gromacs4.6.3 with mpi Qin Qiao
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin shahid nayeem
[gmx-users] Error in Installing gromacs4.6.3 with mpi Mark Abraham
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin Mark Abraham
[gmx-users] ERROR while compiling gromacs4.6.1 Mark Abraham
[gmx-users] Freeze + NPT + constraints Mark Abraham
[gmx-users] reg GPU Mdrun Error Mark Abraham
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Mark Abraham
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin shahid nayeem
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin shahid nayeem
[gmx-users] Gromacs on Intel Xeon and AMD Opteron Xu, Jianqing
[gmx-users] Re: MD vs. free energy simulations Jernej Zidar
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin Mark Abraham
[gmx-users] Re: MD vs. free energy simulations Mark Abraham
[gmx-users] Gromacs on Intel Xeon and AMD Opteron Mark Abraham
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin Mirco Wahab
[gmx-users] Fwd: installing Gromacs4.6.3 on cygwin Mark Abraham
[gmx-users] RE: average pressure of a system Justin Lemkul
[gmx-users] Re: MD vs. free energy simulations Justin Lemkul
[gmx-users] Many failed tests in gromacs 4.6.3 installation Herbert Georg
[gmx-users] Many failed tests in gromacs 4.6.3 installation Mark Abraham
[gmx-users] Error in Installing gromacs4.6.3 with mpi Qin Qiao
[gmx-users] Quick question about pressure coupling HANNIBAL LECTER
[gmx-users] Quick question about pressure coupling Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] Gromacs on Intel Xeon and AMD Opteron Xu, Jianqing
[gmx-users] Quick question about pressure coupling HANNIBAL LECTER
[gmx-users] Gromacs on Intel Xeon and AMD Opteron Mark Abraham
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Quick question about pressure coupling Justin Lemkul
[gmx-users] Quick question about pressure coupling HANNIBAL LECTER
[gmx-users] Quick question about pressure coupling HANNIBAL LECTER
[gmx-users] Quick question about pressure coupling Justin Lemkul
[gmx-users] Gromacs on Intel Xeon and AMD Opteron Xu, Jianqing
[gmx-users] Gromacs on Intel Xeon and AMD Opteron Mark Abraham
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] Many failed tests in gromacs 4.6.3 installation Herbert Georg
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] xtcio problem Oliver Schillinger
[gmx-users] Many failed tests in gromacs 4.6.3 installation Mark Abraham
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Guanglei Cui
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Mark Abraham
[gmx-users] changing atom types versus adding dihedrals to atom types Rafael I. Silverman y de la Vega
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] changing atom types versus adding dihedrals to atom types Justin Lemkul
[gmx-users] RE: average pressure of a system Dwey Kauffman
[gmx-users] how to make a index file aixintiankong
[gmx-users] RE: average pressure of a system Dallas Warren
[gmx-users] RE: average pressure of a system Tsjerk Wassenaar
[gmx-users] PhD vacancy on MD modelling at University of Groningen Patrick Onck
[gmx-users] Re: Umbrella sampling simulations using make_edi with -restrain and -harmonic Poker Chen
[gmx-users] how to make a index file Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] umbrella sampling using pull codes mjyang
[gmx-users] umbrella sampling using pull codes Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] NMR restrained MD Rama Krishna Koppisetti
[gmx-users] NMR restrained MD Justin Lemkul
[gmx-users] RE: average pressure of a system Dwey Kauffman
[gmx-users] changing atom types versus adding dihedrals to atom types Rafael I. Silverman y de la Vega
[gmx-users] umbrella sampling using pull codes mjyang
[gmx-users] RE: average pressure of a system Justin Lemkul
[gmx-users] changing atom types versus adding dihedrals to atom types Justin Lemkul
[gmx-users] umbrella sampling using pull codes Justin Lemkul
[gmx-users] umbrella sampling using pull codes mjyang
[gmx-users] umbrella sampling using pull codes Justin Lemkul
[gmx-users] Re:gmx-users Digest, Vol 113, Issue 54 aixintiankong
[gmx-users] MD simulations of Tyrosinase using GROMACS naresh_sssihl
[gmx-users] SD integrator HANNIBAL LECTER
Fwd: [gmx-users] SD integrator Dr. Vitaly Chaban
[gmx-users] Re: Gromacs: GPU detection Szilárd Páll
Fwd: [gmx-users] SD integrator Dr. Vitaly Chaban
[gmx-users] Distance calculation Rama
[gmx-users] Distance calculation Justin Lemkul
[gmx-users] how to make a index file Justin Lemkul
[gmx-users] Distance calculation Dr. Vitaly Chaban
[gmx-users] (no subject) mabbasi
[gmx-users] (no subject) Justin Lemkul
[gmx-users] grompp for minimization: note & warning shahab shariati
[gmx-users] grompp for minimization: note & warning shahab shariati
[gmx-users] identical results or exactly the same results? Albert
[gmx-users] identical results or exactly the same results? Dr. Vitaly Chaban
[gmx-users] grompp for minimization: note & warning shahab shariati
[gmx-users] grompp for minimization: note & warning Justin Lemkul
[gmx-users] grompp for minimization: note & warning Justin Lemkul
[gmx-users] identical results or exactly the same results? Justin Lemkul
[gmx-users] Regarding g_sgangle index file Venkat Reddy
[gmx-users] Number Density Sun Moon
[gmx-users] Number Density Dr. Vitaly Chaban
[gmx-users] Installation of gromacs 4.5.4 on windows using cygwin Muthukumaran R
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Szilárd Páll
[gmx-users] Installation of gromacs 4.5.4 on windows using cygwin Szilárd Páll
Fwd: [gmx-users] SD integrator HANNIBAL LECTER
Fwd: [gmx-users] SD integrator Dr. Vitaly Chaban
[gmx-users] grompp for minimization: note & warning shahab shariati
[gmx-users] question about installation parameters mjyang
[gmx-users] question about installation parameters Carsten Kutzner
[gmx-users] grompp for minimization: note & warning shahab shariati
[gmx-users] Standard errors afsaneh maleki
[gmx-users] grompp for minimization: note & warning Justin Lemkul
[gmx-users] grompp for minimization: note & warning Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] Re: grompp for minimization: note & warning Justin Lemkul
[gmx-users] Cross compiling GROMACS 4.6.3 for native Xeon Phi, thread-mpi problem PaulC
[gmx-users] Help g_energy Marcelo Vanean
[gmx-users] TPI Results differ in v4.5.7 and v4.6.1 João M. Damas
[gmx-users] Regarding g_sgangle index file Teemu Murtola
[gmx-users] Cross compiling GROMACS 4.6.3 for native Xeon Phi, thread-mpi problem Szilárd Páll
[gmx-users] Re: Seeking solution for the error "Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms". Santhosh Kumar Nagarajan
[gmx-users] Re: Seeking solution for the error "Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms". Tsjerk Wassenaar
[gmx-users] Regarding g_sgangle index file Venkat Reddy
[gmx-users] How to restart the crashed run Mahboobeh Eslami
[gmx-users] Difficulties with MPI in gromacs 4.6.3 Kate Stafford
[gmx-users] How to restart the crashed run Mark Abraham
[gmx-users] Difficulties with MPI in gromacs 4.6.3 Mark Abraham
[gmx-users] Re: Seeking solution for the error "Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms". Santhosh Kumar Nagarajan
[gmx-users] Standard errors Mark Abraham
[gmx-users] Re: Seeking solution for the error "Atom OXT in residue TRP 323 was not found in rtp entry TRP with 24 atoms while sorting atoms". Mark Abraham
[gmx-users] How to restart the crashed run Mark Abraham
[gmx-users] How to restart the crashed run Mahboobeh Eslami
[gmx-users] How to restart the crashed run Mark Abraham
Fw: [gmx-users] How to restart the crashed run Mahboobeh Eslami
Fw: [gmx-users] How to restart the crashed run Mark Abraham
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
Fw: Fw: [gmx-users] How to restart the crashed run Mahboobeh Eslami
[gmx-users] Re: grompp for minimization: note & warning Justin Lemkul
Fw: Fw: [gmx-users] How to restart the crashed run Mahboobeh Eslami
Fw: Fw: [gmx-users] How to restart the crashed run Justin Lemkul
[gmx-users] g_analyze afsaneh maleki
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] A charge group moved too far between two domain decomposition steps mabbasi
[gmx-users] Re: grompp for minimization: note & warning Justin Lemkul
[gmx-users] A charge group moved too far between two domain decomposition steps Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] Re: grompp for minimization: note & warning Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] Re: grompp for minimization: note & warning Justin Lemkul
[gmx-users] Constraining a part of the system HANNIBAL LECTER
[gmx-users] Constraining a part of the system Justin Lemkul
[gmx-users] Constraining a part of the system rahul seth
[gmx-users] g_current Florian Dommert
[gmx-users] grompp for minimization: note & warning shahab shariati
[gmx-users] Regarding g_sgangle index file Teemu Murtola
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] modify nsteps in an existing tpr file Mark Abraham
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] Constraining a part of the system HANNIBAL LECTER
[gmx-users] Constraining a part of the system Justin Lemkul
[gmx-users] Constraining a part of the system Dr. Vitaly Chaban
[gmx-users] Constraining a part of the system HANNIBAL LECTER
[gmx-users] Constraining a part of the system HANNIBAL LECTER
[gmx-users] BGQ compilation with verlet kernels: #include file "kernel_impl.h" not found. Christopher Neale
[gmx-users] BGQ compilation with verlet kernels: #include file "kernel_impl.h" not found. Mark Abraham
[gmx-users] modify nsteps in an existing tpr file Mark Abraham
[gmx-users] Constraining a part of the system HANNIBAL LECTER
[gmx-users] BGQ compilation with verlet kernels: #include file "kernel_impl.h" not found. Christopher Neale
[gmx-users] changing atom types versus adding dihedrals to atom types Rafael I. Silverman y de la Vega
[gmx-users] changing atom types versus adding dihedrals to atom types Justin Lemkul
[gmx-users] virtual sites in gromacs Neha Gandhi
[gmx-users] virtual sites in gromacs Tsjerk Wassenaar
[gmx-users] Re: grompp for minimization: note & warning Tsjerk Wassenaar
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] Re: grompp for minimization: note & warning Tsjerk Wassenaar
[gmx-users] periodic molecule Valentina
[gmx-users] SHAKE or LINCS for free energy computations. hsp85
[gmx-users] periodic molecule Justin Lemkul
[gmx-users] Re: Why do you delete the messages? Valentina
[gmx-users] Re: periodic molecule Valentina
[gmx-users] Re: periodic molecule Justin Lemkul
[gmx-users] Re: periodic molecule Valentina
[gmx-users] Help g_energy Marcelo Vanean
[gmx-users] Re: periodic molecule Justin Lemkul
[gmx-users] Error while simulating Protein in SDS/Water naresh_sssihl
[gmx-users] Error while simulating Protein in SDS/Water Mark Abraham
[gmx-users] Re: periodic molecule Valentina
[gmx-users] Re: periodic molecule Justin Lemkul
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] segfault on Gromacs 4.6.3 (cuda) Guanglei Cui
[gmx-users] Re: periodic molecule Valentina
[gmx-users] Re: periodic molecule Justin Lemkul
[gmx-users] Re: periodic molecule Valentina
[gmx-users] modify nsteps in an existing tpr file Mark Abraham
[gmx-users] Re: periodic molecule Valentina
[gmx-users] BGQ compilation with verlet kernels: #include file "kernel_impl.h" not found. Mark Abraham
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] modify nsteps in an existing tpr file Mark Abraham
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] modify nsteps in an existing tpr file Mark Abraham
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] Selecting certain types of atoms from trajectory file with C++ code Zhikun
[gmx-users] Re: gmx-users Digest, Vol 113, Issue 81 Jernej Zidar
[gmx-users] performance issue with the parallel implementation of gromacs ashutosh srivastava
[gmx-users] Need protein-ligand free energy calculation tutorial Naga Sundar
[gmx-users] Difficulties with MPI in gromacs 4.6.3 Kate Stafford
[gmx-users] Need protein-ligand free energy calculation tutorial Sergey Filkin
[gmx-users] Re: Need protein-ligand free energy calculation tutorial hsp85
[gmx-users] performance issue with the parallel implementation of gromacs Carsten Kutzner
[gmx-users] control atom in .hdb file xiao
[gmx-users] modify nsteps in an existing tpr file Mark Abraham
[gmx-users] Selecting certain types of atoms from trajectory file with C++ code Justin Lemkul
[gmx-users] control atom in .hdb file Justin Lemkul
[gmx-users] Re: Need protein-ligand free energy calculation tutorial Michael Shirts
[gmx-users] MPI runs on a local computer Xu, Jianqing
[gmx-users] performance issue with the parallel implementation of gromacs ashutosh srivastava
[gmx-users] protein unfolding in water fatemeh ramezani
[gmx-users] modify nsteps in an existing tpr file Guanglei Cui
[gmx-users] Problem with http://www.gromacs.org/Documentation/Tutorials page Ray Sheppard
[gmx-users] protein unfolding in water Justin Lemkul
[gmx-users] Problem with http://www.gromacs.org/Documentation/Tutorials page Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] Re: grompp for minimization: note & warning Tsjerk Wassenaar
[gmx-users] forcefield and setting fatemeh ramezani
[gmx-users] forcefield and setting Justin Lemkul
[gmx-users] Regarding g_sgangle index file Venkat Reddy
[gmx-users] Charmm 36 forcefield with verlet cut-off scheme akk5r
[gmx-users] SDFs memory allocation error Marta Batista
[gmx-users] Charmm 36 forcefield with verlet cut-off scheme Justin Lemkul
[gmx-users] SDFs memory allocation error Justin Lemkul
[gmx-users] changing atom types versus adding dihedrals to atom types Rafael I. Silverman y de la Vega
[gmx-users] changing atom types versus adding dihedrals to atom types Rafael I. Silverman y de la Vega
[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme akk5r
[gmx-users] changing atom types versus adding dihedrals to atom types Justin Lemkul
[gmx-users] changing atom types versus adding dihedrals to atom types Justin Lemkul
[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme Justin Lemkul
[gmx-users] Fatal Error: Residue 'DMP' not found in residue topology database Santhosh Kumar Nagarajan
[gmx-users] RE: MPI runs on a local computer Xu, Jianqing
[gmx-users] MPI runs on a local computer Carsten Kutzner
[gmx-users] Fatal Error: Residue 'DMP' not found in residue topology database Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] MPI runs on a local computer Mark Abraham
[gmx-users] Re: grompp for minimization: note & warning Mark Abraham
[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme Mark Abraham
[gmx-users] g_covar average.pdb calculation Deniz Aydin
[gmx-users] g_covar average.pdb calculation Tsjerk Wassenaar
[gmx-users] Significant slowdown in 4.6? (4.6.3) Jonathan Saboury
[gmx-users] Re: Significant slowdown in 4.6? (4.6.3) Jonathan Saboury
[gmx-users] Minimum distance periodic images, protein simulation Arun Sharma
[gmx-users] Broken lipid molecules Rama
[gmx-users] Broken lipid molecules Justin Lemkul
[gmx-users] Minimum distance periodic images, protein simulation Justin Lemkul
[gmx-users] Re: Minimum distance periodic images, protein simulation aksharma
[gmx-users] Re: Minimum distance periodic images, protein simulation Mark Abraham
[gmx-users] jwe1050i + jwe0019i errors = SIGSEGV (Fujitsu) James
[gmx-users] jwe1050i + jwe0019i errors = SIGSEGV (Fujitsu) Mark Abraham
[gmx-users] Use of walls combining with the PME and pressure coupling p.chunwang at mail.scut.edu.cn
[gmx-users] emstep unit Atila Petrosian
[gmx-users] emstep unit Justin Lemkul
[gmx-users] emstep unit Atila Petrosian
[gmx-users] No such moleculetype SOL Jonathan Saboury
[gmx-users] No such moleculetype SOL Mark Abraham
[gmx-users] restarting the crashed run Nidhi Katyal
[gmx-users] emstep unit Justin Lemkul
[gmx-users] restarting the crashed run Justin Lemkul
[gmx-users] Re: No such moleculetype SOL Jonathan Saboury
[gmx-users] Re: No such moleculetype SOL Justin Lemkul
[gmx-users] Confuse about trjconv tool Caizk
[gmx-users] Confuse about trjconv tool Justin Lemkul
[gmx-users] emstep unit Tsjerk Wassenaar
[gmx-users] restarting the crashed run Nidhi Katyal
[gmx-users] restarting the crashed run Mark Abraham
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Nilesh Dhumal
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Justin Lemkul
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Justin Lemkul
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Nilesh Dhumal
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Justin Lemkul
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Nilesh Dhumal
[gmx-users] grompp Warning: atom name 20 in p2.top and p2.pdb does not match Justin Lemkul
[gmx-users] Re: No such moleculetype SOL Jonathan Saboury
[gmx-users] Re: No such moleculetype SOL Justin Lemkul
[gmx-users] energy minimization marzieh dehghan
[gmx-users] Funky output trajectory (lines all over the place) Jonathan Saboury
[gmx-users] Re: gmx-users Digest, Vol 113, Issue 101 Jonathan Saboury
[gmx-users] Calculation of binding enthalpy in vacuum Jong Wha Lee
[gmx-users] script to convert the TIP3P water model into TIP4P ABEL Stephane 175950
[gmx-users] Calculation of binding enthalpy in vacuum Dr. Vitaly Chaban
[gmx-users] Funky output trajectory (lines all over the place) Dr. Vitaly Chaban
[gmx-users] script to convert the TIP3P water model into TIP4P Dr. Vitaly Chaban
[gmx-users] script to convert the TIP3P water model into TIP4 ABEL Stephane 175950
[gmx-users] trjconv and "Floating point exception" Dr. Vitaly Chaban
[gmx-users] energy minimization Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 113, Issue 101 Justin Lemkul
[gmx-users] script to convert the TIP3P water model into TIP4 Justin Lemkul
[gmx-users] trjconv and "Floating point exception" Justin Lemkul
[gmx-users] Re: Re: Calculation of binding enthalpy in vacuum Jong Wha Lee
[gmx-users] Re: Re: Calculation of binding enthalpy in vacuum Dr. Vitaly Chaban
[gmx-users] Funky output trajectory (lines all over the place) Mark Abraham
[gmx-users] energy minimization Mark Abraham
[gmx-users] script to convert the TIP3P water model into TIP4(P)/2005 ABEL Stephane 175950
[gmx-users] trjconv and "Floating point exception" Dr. Vitaly Chaban
[gmx-users] The charge of cofactor and ligand aixintiankong
[gmx-users] trjconv and "Floating point exception" Justin Lemkul
[gmx-users] confusion about implicint solvent Francesco
[gmx-users] The charge of cofactor and ligand Mark Abraham
[gmx-users] Regarding g_sgangle index file Teemu Murtola
[gmx-users] g_energy Marcelo Vanean
[gmx-users] confusion about implicint solvent Szilárd Páll
[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme Justin Lemkul
[gmx-users] script to convert the TIP3P water model into TIP4(P)/2005 Justin Lemkul
[gmx-users] confusion about implicint solvent Justin Lemkul
[gmx-users] RE : gmx-users Digest, Vol 113, Issue 106 ABEL Stephane 175950
[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme akk5r
[gmx-users] confusion about implicint solvent Mark Abraham
[gmx-users] confusion about implicint solvent David van der Spoel
[gmx-users] Re:gmx-users Digest, Vol 113, Issue 106 aixintiankong
[gmx-users] Re: Re: Re: Calculation of binding enthalpy in Jong Wha Lee
[gmx-users] Re: Charmm 36 forcefield with verlet cut-off scheme Justin Lemkul
[gmx-users] The charge of cofactor and ligand Justin Lemkul
[gmx-users] Re: Fatal Error: Residue 'DMP' not found in residue topology database Santhosh Kumar Nagarajan
[gmx-users] Regarding g_sgangle index file Venkat Reddy
[gmx-users] Re:gmx-users Digest, Vol 113, Issue 108 aixintiankong
[gmx-users] periodic surface minimization escajarro
[gmx-users] Use of walls combining with the PME and pressure coupling (new) p.chunwang at mail.scut.edu.cn
[gmx-users] walls combining with the PME and pressure coupling 彭春望
[gmx-users] ensemble selection fatemeh ramezani
[gmx-users] Regarding g_sgangle index file Teemu Murtola
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] OPLS/AA + TIP5P, anybody? Mark Abraham
[gmx-users] SPC with amber? Rafael I. Silverman y de la Vega
[gmx-users] SPC with amber? Mark Abraham
[gmx-users] SPC with amber? Rafael I. Silverman y de la Vega
[gmx-users] Re: Fatal Error: Residue 'DMP' not found in residue topology database Justin Lemkul
[gmx-users] The charge of cofactor and ligand Justin Lemkul
[gmx-users] ensemble selection Justin Lemkul
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] force field for Titanium mohammad agha
[gmx-users] POSITION RESTRAIN ERROR MUSYOKA THOMMAS
[gmx-users] confusion about implicint solvent Francesco
[gmx-users] Re: periodic molecule Valentina
[gmx-users] Re: Force Field for peptides and proteins fcarb
[gmx-users] Re: Force Field for peptides and proteins rajat desikan
[gmx-users] force field for Titanium Justin Lemkul
[gmx-users] POSITION RESTRAIN ERROR Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning shahab shariati
[gmx-users] force field for Titanium mohammad agha
[gmx-users] g_select help rajat desikan
[gmx-users] calculating dihedral properties Anna MARABOTTI
[gmx-users] g_select help Teemu Murtola
[gmx-users] g_select help rajat desikan
[gmx-users] g_select help rajat desikan
[gmx-users] calculating dihedral properties Justin Lemkul
[gmx-users] g_select help Justin Lemkul
[gmx-users] Re: grompp for minimization: note & warning Mark Abraham
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] carbon nanotube - ifnite in length ? Dr. Vitaly Chaban
[gmx-users] trjcat after trjconv Venkat Reddy
[gmx-users] trjcat after trjconv Dr. Vitaly Chaban
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Dr. Vitaly Chaban
[gmx-users] Preprocessor statements grita
[gmx-users] Preprocessor statements Dr. Vitaly Chaban
[gmx-users] Preprocessor statements Mark Abraham
[gmx-users] carbon nanotube - ifnite in length ? Steven Neumann
[gmx-users] trjcat after trjconv Venkat Reddy
[gmx-users] trjcat after trjconv Tsjerk Wassenaar
[gmx-users] carbon nanotube - ifnite in length ? Dr. Vitaly Chaban
[gmx-users] per mol of what? Ángel Piñeiro
[gmx-users] Writing periodic image coordinates. Kavyashree M
[gmx-users] trjcat after trjconv Venkat Reddy
[gmx-users] trjcat after trjconv Tsjerk Wassenaar
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Christopher Neale
[gmx-users] per mol of what? Tsjerk Wassenaar
[gmx-users] Writing periodic image coordinates. Tsjerk Wassenaar
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] carbon nanotube - ifnite in length ? Justin Lemkul
[gmx-users] Membrane simulation with OPLS ff. Karthigeyan.Nagarajan at sanofi.com
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Mark Abraham
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Christopher Neale
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Michael Shirts
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Christopher Neale
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Christopher Neale
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Michael Shirts
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Michael Shirts
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Christopher Neale
[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial Michael Shirts
[gmx-users] "Illegal instruction" error from alchemical-gromacs.py Christopher Neale
[gmx-users] Membrane simulation with OPLS ff. Christopher Neale
[gmx-users] Membrane simulation with OPLS ff. Justin Lemkul
[gmx-users] "Illegal instruction" error from alchemical-gromacs.py Michael Shirts
[gmx-users] OPLS/AA + TIP5P, anybody? Christopher Neale
[gmx-users] Writing periodic image coordinates. Kavyashree M
[gmx-users] trjcat after trjconv Venkat Reddy
[gmx-users] trjcat after trjconv Tsjerk Wassenaar
[gmx-users] trjcat after trjconv Venkat Reddy
[gmx-users] principal component analysis pratibha kapoor
[gmx-users] Re: Re: calculating dihedral properties Anna Marabotti
[gmx-users] principal component analysis Tsjerk Wassenaar
[gmx-users] Re: Re: calculating dihedral properties Justin Lemkul
[gmx-users] Membrane simulation with OPLS ff. Oliver Beckstein
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] RE: Membrane simulation with OPLS ff. Karthigeyan.Nagarajan at sanofi.com
[gmx-users] Membrane simulation with OPLS ff. Karthigeyan.Nagarajan at sanofi.com
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] principal component analysis pratibha kapoor
[gmx-users] principal component analysis Tsjerk Wassenaar
[gmx-users] g_select problem Albert
[gmx-users] g_select problem rajat desikan
[gmx-users] g_select problem Albert
[gmx-users] Regarding atom numbering in .top and .gro files bipin singh
[gmx-users] Regarding atom numbering in .top and .gro files Justin Lemkul
[gmx-users] OPLS/AA + TIP5P, anybody? Christopher Neale
[gmx-users] Restarting simulation -s. files? Xu Dong Huang
[gmx-users] Restarting simulation -s. files? Justin Lemkul
[gmx-users] Restarting simulation -s. files? Xu Dong Huang
[gmx-users] Restarting simulation -s. files? Justin Lemkul
[gmx-users] Restarting simulation -s. files? Xu Dong Huang
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] Adding hydrogen Abu Naser
[gmx-users] OPLS/AA + TIP5P, anybody? Christopher Neale
[gmx-users] Deuterate organic solvent Jonathan Saboury
[gmx-users] Regarding g_membed Venkat Reddy
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] OPLS/AA + TIP5P, anybody? Christopher Neale
[gmx-users] concenating cpt or not required? Xu Dong Huang
[gmx-users] Adding hydrogen Justin Lemkul
[gmx-users] Deuterate organic solvent Justin Lemkul
[gmx-users] concenating cpt or not required? Justin Lemkul
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] OPLS/AA + TIP5P, anybody? gigo
[gmx-users] (no subject) suhani nagpal
[gmx-users] (no subject) Justin Lemkul
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] OPLS/AA + TIP5P, anybody? Christopher Neale
[gmx-users] ionomer topolgy Ehsan Sadeghi
[gmx-users] ionomer topolgy Justin Lemkul
[gmx-users] ionomer topolgy Ehsan Sadeghi

Last message date: Mon Sep 30 22:58:02 CEST 2013
Archived on: Thu Nov 14 12:14:49 CET 2013

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