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• • [gmx-users] Re: restraint-lambdas for position restraints in hamiltonian exchange Dejun Lin
  • [gmx-users] Re: restraint-lambdas for position restraints in hamiltonian exchange Dejun Lin
• [gmx-users] Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1 Guillaume Chevrot
  • Re: [gmx-users] Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1 Mark Abraham
  • Re: [gmx-users] Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1 rajat desikan
  • [gmx-users] Re: Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1 Guillaume Chevrot
  • [gmx-users] Re: Mean Square Displacement: gromacs 4.5 Vs gromacs 4.6.1 Guillaume Chevrot
• [gmx-users] Gromacs: GPU detection Jernej Zidar
  • Re: [gmx-users] Gromacs: GPU detection Szilárd Páll
  • [gmx-users] Re: Gromacs: GPU detection Brad Van Oosten
  • Re: [gmx-users] Re: Gromacs: GPU detection Szilárd Páll
  • Re: [gmx-users] Re: Gromacs: GPU detection Szilárd Páll
• [gmx-users] Trying to explain differences in behaviour between 2fs and 5fs timesteps Trayder
  • Re: [gmx-users] Trying to explain differences in behaviour between 2fs and 5fs timesteps Mark Abraham
• [gmx-users] COM of a molecule Sikandar Mashayak
  • [gmx-users] Re: COM of a molecule Brad Van Oosten
• [gmx-users] g_potential and trjconv: problems with bilayer simulation analysis wood irene
  • Re: [gmx-users] g_potential and trjconv: problems with bilayer simulation analysis Justin Lemkul
  • Re: [gmx-users] g_potential and trjconv: problems with bilayer simulation analysis wood irene
  • Re: [gmx-users] g_potential and trjconv: problems with bilayer simulation analysis Justin Lemkul
• [gmx-users] 1. Re: Interaction energy between specific residue in a set of residues (Justin Lemkul) Collins Nganou
  • Re: [gmx-users] 1. Re: Interaction energy between specific residue in a set of residues (Justin Lemkul) Justin Lemkul
• [gmx-users] Using Charmm 36 forcefield on Gromacs 4.6 or higher akk5r
  • Re: [gmx-users] Using Charmm 36 forcefield on Gromacs 4.6 or higher francesco oteri
  • Re: [gmx-users] Using Charmm 36 forcefield on Gromacs 4.6 or higher Justin Lemkul
  • Re: [gmx-users] Using Charmm 36 forcefield on Gromacs 4.6 or higher Mark Abraham
• Re: [gmx-users] Re: CUDA with QUADRO GPUs Szilárd Páll
• [gmx-users] Regarding g_order Venkat Reddy
  • Re: [gmx-users] Regarding g_order Justin Lemkul
  • Re: [gmx-users] Regarding g_order Venkat Reddy
  • Re: [gmx-users] Regarding g_order Justin Lemkul
• [gmx-users] QM/MM with gromacs 4.5.5-gaussian03 azeif
• [gmx-users] Energies in MM scanning using gmx fantasticqhl
  • [gmx-users] Re: Energies in MM scanning using gmx fantasticqhl
• [gmx-users] concatenating 2 xtc files Kavyashree M
  • Re: [gmx-users] concatenating 2 xtc files Tsjerk Wassenaar
  • Re: [gmx-users] concatenating 2 xtc files Kavyashree M
  • Re: [gmx-users] concatenating 2 xtc files Justin Lemkul
  • Re: [gmx-users] concatenating 2 xtc files Kavyashree M
  • Re: [gmx-users] concatenating 2 xtc files Justin Lemkul
  • Re: [gmx-users] concatenating 2 xtc files Kavyashree M
• [gmx-users] Potential Energy Scan tarak karmakar
  • Re: [gmx-users] Potential Energy Scan Mark Abraham
  • Re: [gmx-users] Potential Energy Scan tarak karmakar
  • Re: [gmx-users] Potential Energy Scan Mark Abraham
• [gmx-users] fatal error with charmm/amber forcefield Sanku M
  • Re: [gmx-users] fatal error with charmm/amber forcefield Mark Abraham
• [gmx-users] Interaction energy between specific residue in a set of residues Collins Nganou
  • [gmx-users] Re: Interaction energy between specific residue in a set of residues Collins Nganou
  • Re: [gmx-users] Interaction energy between specific residue in a set of residues Justin Lemkul
• [gmx-users] inconsistent energy drops Brad Van Oosten
  • Re: [gmx-users] inconsistent energy drops Justin Lemkul
  • [gmx-users] Re: inconsistent energy drops Brad Van Oosten
  • Re: [gmx-users] Re: inconsistent energy drops Justin Lemkul
  • [gmx-users] Re: inconsistent energy drops Brad Van Oosten
  • Re: [gmx-users] Re: inconsistent energy drops Justin Lemkul
  • [gmx-users] Re: inconsistent energy drops Brad Van Oosten
  • Re: [gmx-users] Re: inconsistent energy drops Justin Lemkul
  • [gmx-users] Re: inconsistent energy drops Brad Van Oosten
  • Re: [gmx-users] Re: inconsistent energy drops Justin Lemkul
  • [gmx-users] Re: inconsistent energy drops Brad Van Oosten
  • Re: [gmx-users] Re: inconsistent energy drops Justin Lemkul
• [gmx-users] Expanded ensemble simulation died with fatal error: Something wrong in choosing new lambda state with a Gibbs move Dejun Lin
  • Re: [gmx-users] Expanded ensemble simulation died with fatal error: Something wrong in choosing new lambda state with a Gibbs move Michael Shirts
• [gmx-users] Conserved energy ("Conserved En.") in NVT simulation Janne Hirvi
  • Re: [gmx-users] Conserved energy ("Conserved En.") in NVT simulation Mark Abraham
  • [gmx-users] Re: Conserved energy ("Conserved En.") in NVT simulation Janne Hirvi
  • Re: [gmx-users] Re: Conserved energy ("Conserved En.") in NVT simulation Mark Abraham
• [gmx-users] Membrane Curvature calaculation Nikhil Agrawal
  • Re: [gmx-users] Membrane Curvature calaculation Justin Lemkul
• [gmx-users] RDF of water George Patargias
  • Re: [gmx-users] RDF of water Justin Lemkul
  • Re: [gmx-users] RDF of water George Patargias
  • Re: [gmx-users] RDF of water Justin Lemkul
• [gmx-users] umbrella Sampling and PMF- Error estimation Mohsen Ramezanpour
  • Re: [gmx-users] umbrella Sampling and PMF- Error estimation Justin Lemkul
  • Re: [gmx-users] umbrella Sampling and PMF- Error estimation Mohsen Ramezanpour
  • Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation Mohsen Ramezanpour
  • Re: Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation Justin Lemkul
• [gmx-users] topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • [gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
  • Re: [gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
• [gmx-users] probabilty density of C5-C6 bond of all DNA conformer Collins Nganou
• [gmx-users] vdwtype in mdp file for LIE method Mahboobeh Eslami
  • Re: [gmx-users] vdwtype in mdp file for LIE method Mark Abraham
  • Re: [gmx-users] vdwtype in mdp file for LIE method Justin Lemkul
• [gmx-users] Regarding gromos method in g_cluster bipin singh
  • Re: [gmx-users] Regarding gromos method in g_cluster David van der Spoel
  • Re: [gmx-users] Regarding gromos method in g_cluster bipin singh
  • Re: [gmx-users] Regarding gromos method in g_cluster David van der Spoel
  • Re: [gmx-users] Regarding gromos method in g_cluster Tsjerk Wassenaar
  • Re: [gmx-users] Regarding gromos method in g_cluster bipin singh
• [gmx-users] Re: energy conservation / frozen atoms S. Alireza Bagherzadeh
  • Re: [gmx-users] Re: energy conservation / frozen atoms Justin Lemkul
  • [gmx-users] Re: energy conservation / frozen atoms S. Alireza Bagherzadeh
  • Re: [gmx-users] Re: energy conservation / frozen atoms Justin Lemkul
  • [gmx-users] Re: energy conservation / frozen atoms S. Alireza Bagherzadeh
  • Re: [gmx-users] Re: energy conservation / frozen atoms Justin Lemkul
• [gmx-users] Replica exchange log file inconsistent with mdrun -replex Dejun Lin
  • Re: [gmx-users] Replica exchange log file inconsistent with mdrun -replex Mark Abraham
  • [gmx-users] Re: Replica exchange log file inconsistent with mdrun -replex Dejun Lin
  • Re: [gmx-users] Re: Replica exchange log file inconsistent with mdrun -replex Mark Abraham
• [gmx-users] how to make a rigid entity niaz poorgholami
  • Re: [gmx-users] how to make a rigid entity Justin Lemkul
• [gmx-users] AdRess generic kernel for non-bonded interactions Sikandar Mashayak
• [gmx-users] Re: trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? -update/partialy solved Jacob Pessin
• [gmx-users] generating user-defined topologies for surfaces Valentina
  • Re: [gmx-users] generating user-defined topologies for surfaces Justin Lemkul
  • [gmx-users] Re: generating user-defined topologies for surfaces Valentina
  • [gmx-users] Re: generating user-defined topologies for surfaces Valentina
  • Re: [gmx-users] Re: generating user-defined topologies for surfaces Justin Lemkul
  • [gmx-users] Re: generating user-defined topologies for surfaces Valentina
  • [gmx-users] Re: generating user-defined topologies for surfaces Valentina
  • Re: [gmx-users] Re: generating user-defined topologies for surfaces Justin Lemkul
  • [gmx-users] Re: generating user-defined topologies for surfaces Valentina
• [gmx-users] Verlet cut off scheme with tabulated potentials Steven Neumann
• [gmx-users] energy conservation / frozen atoms S. Alireza Bagherzadeh
  • Re: [gmx-users] energy conservation / frozen atoms Justin Lemkul
• [gmx-users] RE: Umbrella sampling question Christopher Neale
• [gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? Jacob Pessin
  • Re: [gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? Mark Abraham
• [gmx-users] constant force pulling kim2811
  • Re: [gmx-users] constant force pulling Justin Lemkul
  • Aw: [gmx-users] constant force pulling lloyd riggs
  • Aw: [gmx-users] constant force pulling lloyd riggs
• [gmx-users] Net charge in implicit solvent simulations saber naderi
• [gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684) Jonathan Saboury
  • Re: [gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684) Justin Lemkul
• [gmx-users] How do I monitor dynamics of helices and domain rotation? jayant james
  • Re: [gmx-users] How do I monitor dynamics of helices and domain rotation? Mark Abraham
• [gmx-users] Discrepancy between RDF and Hbonds results George Patargias
• [gmx-users] fftw Atila Petrosian
  • Re: [gmx-users] fftw Mark Abraham
  • [gmx-users] Re: fftw Andrish Reddy
• [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. xiao
  • Re: [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. Justin Lemkul
  • Re:Re: [gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. xiao
• [gmx-users] Free Energy Simulations in Parallel Quintin Sheridan
  • Aw: [gmx-users] Free Energy Simulations in Parallel lloyd riggs
  • Re: Aw: [gmx-users] Free Energy Simulations in Parallel Justin Lemkul
• [gmx-users] Free Energy Calculations in Parallel Quintin Sheridan
  • Re: [gmx-users] Free Energy Calculations in Parallel Justin Lemkul
• [gmx-users] Reminder about US GROMACS workshop + soliciting presenters for talks and tutorials Michael Shirts
• [gmx-users] Running GROMACS on mini GPU cluster Tim Moore
  • Re: [gmx-users] Running GROMACS on mini GPU cluster Justin Lemkul
  • Re: [gmx-users] Running GROMACS on mini GPU cluster Szilárd Páll
• [gmx-users] Axis of the box in Gromacs Neha
  • Re: [gmx-users] Axis of the box in Gromacs Mark Abraham
• [gmx-users] Re: gmx-users Digest, Vol 111, Issue 112 Collins Nganou
  • Re: [gmx-users] Index error Justin Lemkul
• [gmx-users] unable to equilibrate pressure in npt amin
  • Aw: [gmx-users] unable to equilibrate pressure in npt lloyd riggs
  • Re: Aw: [gmx-users] unable to equilibrate pressure in npt amin
• [gmx-users] Gromacs on Rescale Joris Poort
• [gmx-users] how to set charge 0 in the source code for PME Shi, Yu (shiy4)
• [gmx-users] creating a checkpoint file Kavyashree M
• [gmx-users] filling missing param values gromacs query
  • Re: [gmx-users] filling missing param values Justin Lemkul
  • Re: [gmx-users] filling missing param values gromacs query
  • Re: [gmx-users] filling missing param values Justin Lemkul
  • Re: [gmx-users] filling missing param values gromacs query
• [gmx-users] Re: Umbrella Sampling _ pulled ion Thomas Schlesier
• [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mirco Wahab
  • Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mark Abraham
  • Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mirco Wahab
  • Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mark Abraham
• [gmx-users] coupling to center of mass sreelakshmi ramesh
• [gmx-users] binding energy for membrane system Albert
  • Re: [gmx-users] binding energy for membrane system Justin Lemkul
• [gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
  • Re: [gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
• R: Re: [gmx-users] Rotation Constraints - PMF - external potential battis...@libero.it
  • Re: [gmx-users] Rotation Constraints - PMF - external potential Carsten Kutzner
  • R: Re: [gmx-users] Rotation Constraints - PMF - external potential battis...@libero.it
  • Re: [gmx-users] Rotation Constraints - PMF - external potential Carsten Kutzner
• [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
  • Re: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
  • Re: [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh

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