gromacs.org_gmx-users

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2019/09/13 Re: [gmx-users] Batch mode error in GROMACS version 2019.2 Rajib Biswas
2019/09/13 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) yujie Liu
2019/09/13 [gmx-users] PMF wrong when calculating dihedral angle rotate yujie Liu
2019/09/13 Re: [gmx-users] Batch mode error in GROMACS version 2019.2 Rajib Biswas
2019/09/13 Re: [gmx-users] Fat-bottom restrain Alex
2019/09/13 Re: [gmx-users] Batch mode error in GROMACS version 2019.2 Mark Abraham
2019/09/13 [gmx-users] Batch mode error in GROMACS version 2019.2 Rajib Biswas
2019/09/13 [gmx-users] Regarding obtaining potential energy using energy groups Nirali Desai
2019/09/13 [gmx-users] error got while xpm2ps Kanwal Gill
2019/09/13 Re: [gmx-users] grompp not possible with annealing - Gromacs 2019.1 Tafelmeier, Stefanie
2019/09/12 [gmx-users] Regarding reliability of MD simulation ISHRAT JAHAN
2019/09/12 [gmx-users] Amber 14SB force-field problem with residue HID Kevin
2019/09/12 Re: [gmx-users] Fwd: SIMD options Stefano Guglielmo
2019/09/12 Re: [gmx-users] Residue 'UNK' not found in residue topology database Justin Lemkul
2019/09/12 Re: [gmx-users] Residue 'UNK' not found in residue topology database Navneet Kumar Singh
2019/09/12 Re: [gmx-users] Fwd: SIMD options Mark Abraham
2019/09/12 Re: [gmx-users] Fwd: SIMD options Stefano Guglielmo
2019/09/12 Re: [gmx-users] Fwd: SIMD options Mark Abraham
2019/09/12 Re: [gmx-users] Fwd: SIMD options Stefano Guglielmo
2019/09/12 [gmx-users] Entropic effects in PMF at zero distance dgfd dgdfg
2019/09/12 Re: [gmx-users] Fwd: SIMD options Szilárd Páll
2019/09/12 Re: [gmx-users] Fwd: SIMD options Stefano Guglielmo
2019/09/12 Re: [gmx-users] Fwd: SIMD options Szilárd Páll
2019/09/12 Re: [gmx-users] compressibility Justin Lemkul
2019/09/12 Re: [gmx-users] Residue 'UNK' not found in residue topology database Justin Lemkul
2019/09/12 Re: [gmx-users] Fwd: SIMD options Stefano Guglielmo
2019/09/12 Re: [gmx-users] Fwd: SIMD options Szilárd Páll
2019/09/12 Re: [gmx-users] How can Build gromacs using MSVC on Win64 with AVX2? Szilárd Páll
2019/09/12 Re: [gmx-users] How can Build gromacs using MSVC on Win64 with AVX2? Tatsuro MATSUOKA
2019/09/11 [gmx-users] Fwd: SIMD options Stefano Guglielmo
2019/09/11 Re: [gmx-users] How can Build gromacs using MSVC on Win64 with AVX2? Mark Abraham
2019/09/11 [gmx-users] How can Build gromacs using MSVC on Win64 with AVX2? Tatsuro MATSUOKA
2019/09/11 Re: [gmx-users] Fat-bottom restrain Mark Abraham
2019/09/11 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Tatsuro MATSUOKA
2019/09/11 Re: [gmx-users] Fat-bottom restrain Alex
2019/09/11 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Schulz, Roland
2019/09/11 Re: [gmx-users] optimizing GAFF2 torsional parameters Scott Brozell
2019/09/11 [gmx-users] Fwd: query Nirali Desai
2019/09/11 [gmx-users] SMD options Stefano Guglielmo
2019/09/11 Re: [gmx-users] [EXTERNAL] Ramachandran Plot for a Polymer Smith, Micholas D.
2019/09/11 [gmx-users] Ramachandran Plot for a Polymer Shan Jayasinghe
2019/09/11 [gmx-users] compressibility m g
2019/09/11 Re: [gmx-users] Delete Groups from gro file John Whittaker
2019/09/11 Re: [gmx-users] Using -multidir option on Cray (aprun) Mark Abraham
2019/09/11 Re: [gmx-users] Delete Groups from gro file p.c.kroon
2019/09/11 Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster Avijeet Kulshrestha
2019/09/11 [gmx-users] Delete Groups from gro file Gselman, Larissa
2019/09/11 Re: [gmx-users] How to use gmx h2order when using four point water model David van der Spoel
2019/09/11 [gmx-users] Steered MD:Setup box in the pulling vector direction and position restraint for protein? Bakary N'tji Diallo
2019/09/11 Re: [gmx-users] Fat-bottom restrain Billy Williams-Noonan
2019/09/11 Re: [gmx-users] Fat-bottom restrain Billy Williams-Noonan
2019/09/11 Re: [gmx-users] Fat-bottom restrain Alex
2019/09/10 Re: [gmx-users] Using -multidir option on Cray (aprun) Suman Chakrabarty
2019/09/10 [gmx-users] Using -multidir option on Cray (aprun) Suman Chakrabarty
2019/09/10 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Tatsuro MATSUOKA
2019/09/10 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Tatsuro MATSUOKA
2019/09/10 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Tatsuro MATSUOKA
2019/09/10 [gmx-users] How to use gmx h2order when using four point water model Jun Zhou
2019/09/10 Re: [gmx-users] MSVC or later now supports AVX2 and AVX_512 Tatsuro MATSUOKA
2019/09/10 Re: [gmx-users] Tyrosine to phosphotyrosine conversion a must in phosphorylation protein ? Najamuddin Memon
2019/09/10 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Schulz, Roland
2019/09/10 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Schulz, Roland
2019/09/10 [gmx-users] gmx pairdist help Pandya, Akash
2019/09/10 Re: [gmx-users] grompp not possible with annealing - Gromacs 2019.1 Mark Abraham
2019/09/10 [gmx-users] grompp not possible with annealing - Gromacs 2019.1 Tafelmeier, Stefanie
2019/09/10 Re: [gmx-users] gromacs binaries for windows (Cygwin 64) Szilárd Páll
2019/09/10 Re: [gmx-users] MSVC or later now supports AVX2 and AVX_512 Mark Abraham
2019/09/10 Re: [gmx-users] DSSP graph re-scale Mohammadreza Niknam Hamidabad
2019/09/10 [gmx-users] MSVC or later now supports AVX2 and AVX_512 Tatsuro MATSUOKA
2019/09/09 [gmx-users] mdrun error KRISHNA PRASAD GHANTA
2019/09/09 [gmx-users] DSSP graph re-scale SGR160055 Student
2019/09/09 Re: [gmx-users] Fat-bottom restrain Alex
2019/09/09 [gmx-users] Solvent is added inconsistently Dawid das
2019/09/09 [gmx-users] optimizing GAFF2 torsional parameters Christos Deligkaris
2019/09/09 Re: [gmx-users] Load imbalancing Mark Abraham
2019/09/09 Re: [gmx-users] Cannot run short-ranged nonbonded interactions on a GPU Szilárd Páll
2019/09/09 [gmx-users] Load imbalancing Bratin Kumar Das
2019/09/08 [gmx-users] Why does "system is not well equilibrated" error come out when using multiple GPUs but not one GPUs? 孙业平
2019/09/08 Re: [gmx-users] pressure is coming 1.39 Dallas Warren
2019/09/08 Re: [gmx-users] pressure is coming 1.39 David van der Spoel
2019/09/08 [gmx-users] REMD Omkar Singh
2019/09/08 [gmx-users] Cannot run short-ranged nonbonded interactions on a GPU Mahmood Naderan
2019/09/08 [gmx-users] (no subject) Elham Zaroorati
2019/09/08 [gmx-users] Obtaining AMBER parameters for Mn2+ and zwitterion form Arginine Pandya, Akash
2019/09/08 [gmx-users] Add MSVC binary and build method on MSVC Re: gromacs binaries for windows (Cygwin 64) Tatsuro MATSUOKA
2019/09/07 Re: [gmx-users] pressure is coming 1.39 Bratin Kumar Das
2019/09/07 Re: [gmx-users] gromacs lincs warning: relative constraint deviation after lincs Mark Abraham
2019/09/07 Re: [gmx-users] Residue 'UNK' not found in residue topology database Navneet Kumar Singh
2019/09/07 Re: [gmx-users] gromacs lincs warning: relative constraint deviation after lincs rajat punia
2019/09/07 Re: [gmx-users] Residue 'UNK' not found in residue topology database Justin Lemkul
2019/09/07 Re: [gmx-users] The problem of utilizing multiple GPU Mark Abraham
2019/09/07 Re: [gmx-users] Fat-bottom restrain Mark Abraham
2019/09/07 Re: [gmx-users] pressure is coming 1.39 Mark Abraham
2019/09/07 Re: [gmx-users] gromacs lincs warning: relative constraint deviation after lincs Mark Abraham
2019/09/07 Re: [gmx-users] Residue 'UNK' not found in residue topology database Navneet Kumar Singh
2019/09/07 Re: [gmx-users] Residue 'UNK' not found in residue topology database Navneet Kumar Singh
2019/09/07 Re: [gmx-users] Residue 'UNK' not found in residue topology database Bratin Kumar Das
2019/09/07 [gmx-users] Residue 'UNK' not found in residue topology database Navneet Kumar Singh
2019/09/07 [gmx-users] Wpull from pullf.xvg Bakary N'tji Diallo
2019/09/06 [gmx-users] pressure is coming 1.39 Bratin Kumar Das
2019/09/06 [gmx-users] gromacs lincs warning: relative constraint deviation after lincs rajat punia
2019/09/06 Re: [gmx-users] Application of External Forces on Lipid Membrane paul buscemi
2019/09/06 [gmx-users] The problem of utilizing multiple GPU sunyeping
2019/09/06 Re: [gmx-users] The problem of utilizing multiple GPU sunyeping
2019/09/06 Re: [gmx-users] Application of External Forces on Lipid Membrane Shivam Suthendran
2019/09/06 Re: [gmx-users] Ionization with different ions of different concentrations Justin Lemkul
2019/09/06 Re: [gmx-users] Molecule contains no atoms Justin Lemkul
2019/09/06 [gmx-users] Ionization with different ions of different concentrations Mohammed I Sorour
2019/09/06 Re: [gmx-users] simulation on 2 gpus Szilárd Páll
2019/09/06 Re: [gmx-users] Fatal error: Atom O4 in residue GLU 7 was not found in rtp entry Navneet Kumar Singh
2019/09/06 [gmx-users] Fat-bottom restrain Alex
2019/09/06 [gmx-users] Non-bonded interactions settings using Amber Dawid das
2019/09/06 [gmx-users] Molecule contains no atoms Tanos Franca
2019/09/06 Re: [gmx-users] Fatal error: Atom O4 in residue GLU 7 was not found in rtp entry Justin Lemkul
2019/09/06 Re: [gmx-users] Forcefield parameter for transition metal Justin Lemkul
2019/09/06 Re: [gmx-users] simulation on 2 gpus Stefano Guglielmo
2019/09/06 [gmx-users] Fatal error: Atom O4 in residue GLU 7 was not found in rtp entry Navneet Kumar Singh
2019/09/05 [gmx-users] gromacs binaries for windows (Cygwin 64) Tatsuro MATSUOKA
2019/09/05 [gmx-users] question about tabulated force field Liu, Y.
2019/09/05 [gmx-users] Spatial Distribution Function Pandya, Akash
2019/09/05 Re: [gmx-users] The problem of utilizing multiple GPU Szilárd Páll
2019/09/05 Re: [gmx-users] Forcefield parameter for transition metal Srijan Chatterjee
2019/09/04 Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster Justin Lemkul
2019/09/04 Re: [gmx-users] The problem of utilizing multiple GPU 孙业平
2019/09/04 [gmx-users] Question about the pulling code Tingguang.S
2019/09/04 [gmx-users] how to define a pair nahren manuel
2019/09/04 [gmx-users] how to define a pair nahren manuel
2019/09/04 Re: [gmx-users] The problem of utilizing multiple GPU Mark Abraham
2019/09/04 [gmx-users] The problem of utilizing multiple GPU sunyeping
2019/09/04 Re: [gmx-users] REMD-error Bratin Kumar Das
2019/09/04 [gmx-users] Channelrhodopsin topology vicolls
2019/09/04 Re: [gmx-users] REMD-error Mark Abraham
2019/09/04 Re: [gmx-users] REMD-error Bratin Kumar Das
2019/09/04 Re: [gmx-users] REMD-error Mark Abraham
2019/09/03 [gmx-users] REMD-error Bratin Kumar Das
2019/09/03 [gmx-users] Tyrosine to phosphotyrosine conversion a must in phosphorylation protein ? Seketoulie Keretsu
2019/09/03 Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation? Kristina Woods
2019/09/03 Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster Avijeet Kulshrestha
2019/09/03 Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation? Justin Lemkul
2019/09/03 Re: [gmx-users] How to Calculate tetrahedral order parameter David van der Spoel
2019/09/03 Re: [gmx-users] How to Calculate tetrahedral order parameter Soham Sarkar
2019/09/03 Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation? Kristina Woods
2019/09/03 Re: [gmx-users] How to Calculate tetrahedral order parameter David van der Spoel
2019/09/03 [gmx-users] How to Calculate tetrahedral order parameter Soham Sarkar
2019/09/03 Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation? Benson Muite
2019/09/03 [gmx-users] limit to the number of QM atoms in a QM/MM simulation? Kristina Woods
2019/09/03 Re: [gmx-users] benchmark of RIB Kutzner, Carsten
2019/09/02 Re: [gmx-users] regarding changing the scale from ps to ns sudha bhagwati
2019/09/02 Re: [gmx-users] How to run multiple (different) distance restrains in the same simulation? Justin Lemkul
2019/09/02 Re: [gmx-users] regarding changing the scale from ps to ns Justin Lemkul
2019/09/02 Re: [gmx-users] Forcefield parameter for transition metal Justin Lemkul
2019/09/02 [gmx-users] How to run multiple (different) distance restrains in the same simulation? Tanos Franca
2019/09/02 [gmx-users] benchmark of RIB tarzan p
2019/09/02 Re: [gmx-users] regarding changing the scale from ps to ns Dallas Warren
2019/09/02 Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 185, Issue 3 Avijeet Kulshrestha
2019/09/02 [gmx-users] Forcefield parameter for transition metal Srijan Chatterjee
2019/09/01 [gmx-users] regarding changing the scale from ps to ns sudha bhagwati
2019/09/01 Re: [gmx-users] mdrun error Justin Lemkul
2019/09/01 Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster Justin Lemkul
2019/09/01 Re: [gmx-users] wham analysis Justin Lemkul
2019/09/01 Re: [gmx-users] simulation termination problem Prabir Khatua
2019/09/01 [gmx-users] wham analysis Negar Parvizi
2019/09/01 [gmx-users] mdrun error m g
2019/09/01 [gmx-users] wham analysis Negar Parvizi
2019/09/01 [gmx-users] Domain decomposition error while running coarse grained simulations on cluster Avijeet Kulshrestha
2019/08/31 Re: [gmx-users] Question about distance restraints Justin Lemkul
2019/08/31 [gmx-users] Question about distance restraints Tanos Franca
2019/08/30 Re: [gmx-users] fails to minimization of ADP-protein Justin Lemkul
2019/08/30 Re: [gmx-users] simulation termination problem Justin Lemkul
2019/08/30 Re: [gmx-users] Fatal error: A coordinate in file box.gro does not contain a '.' Justin Lemkul
2019/08/30 Re: [gmx-users] [ERROR] NI+2 in gromacs simulations Justin Lemkul
2019/08/30 [gmx-users] Query regaring potential energy obtained using energy groups Nashit Jalal 17250017
2019/08/30 [gmx-users] fails to minimization of ADP-protein fatemeh . haghighi
2019/08/29 Re: [gmx-users] Average RDF Bratin Kumar Das
2019/08/29 Re: [gmx-users] regarding changing the scale from ps to ns Dallas Warren
2019/08/29 Re: [gmx-users] Why protein structure is outside of lipid environment after MD simulation using Gromacs? Dallas Warren
2019/08/29 [gmx-users] simulation termination problem Prabir Khatua
2019/08/29 [gmx-users] Fatal error: A coordinate in file box.gro does not contain a '.' Edjan Silva
2019/08/29 [gmx-users] [ERROR] NI+2 in gromacs simulations Edjan Silva
2019/08/29 Re: [gmx-users] MDrun Slow! Mark Abraham
2019/08/29 Re: [gmx-users] regarding changing the scale from ps to ns sudha bhagwati
2019/08/29 [gmx-users] MDrun Slow! Quin K
2019/08/29 Re: [gmx-users] HtoD cudaMemcpyAsync failed: invalid argument Navneet Kumar Singh
2019/08/29 Re: [gmx-users] energy minimization Mark Abraham
2019/08/29 Re: [gmx-users] HtoD cudaMemcpyAsync failed: invalid argument Mark Abraham
2019/08/29 [gmx-users] Problem to build an infinite DNA chain ... Sergio Garay
2019/08/29 [gmx-users] Gromacs /MMPBSA Calculation Navneet Kumar Singh
2019/08/29 Re: [gmx-users] regarding changing the scale from ps to ns sudha bhagwati
2019/08/29 Re: [gmx-users] regarding changing the scale from ps to ns Mohammadreza Niknam Hamidabad
2019/08/28 [gmx-users] regarding changing the scale from ps to ns sudha bhagwati
2019/08/28 [gmx-users] Why protein structure is outside of lipid environment after MD simulation using Gromacs? Muthusankar
2019/08/28 Re: [gmx-users] Average RDF Dallas Warren
2019/08/28 [gmx-users] Temperature intervals with simulated tempering Kenneth Huang
2019/08/28 [gmx-users] Performance with Epyc Rome Jochen Hub
2019/08/28 [gmx-users] Average RDF Maryam Sadeghi
2019/08/28 Re: [gmx-users] Mutant_md_1ns.log, WT_md_1ns.log + 1 more item Lei Qian
2019/08/28 Re: [gmx-users] Performance, gpu Mark Abraham
2019/08/28 Re: [gmx-users] Performance, gpu Alex
2019/08/28 [gmx-users] Mutant_md_1ns.log Lei Qian (via Google Drive)
2019/08/28 Re: [gmx-users] Still "GB parameter(s) missing or negative for atom type 'C'" issue after 7 years Vedat Durmaz

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