gromacs.org_gmx-users
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Re: [gmx-users] MSVC or later now supports AVX2 and AVX_512
Tatsuro MATSUOKA
[gmx-users] DSSP graph re-scale
SGR160055 Student
Re: [gmx-users] DSSP graph re-scale
Mohammadreza Niknam Hamidabad
[gmx-users] Solvent is added inconsistently
Dawid das
[gmx-users] optimizing GAFF2 torsional parameters
Christos Deligkaris
Re: [gmx-users] optimizing GAFF2 torsional parameters
Scott Brozell
[gmx-users] Load imbalancing
Bratin Kumar Das
Re: [gmx-users] Load imbalancing
Mark Abraham
[gmx-users] Why does "system is not well equilibrated" error come out when using multiple GPUs but not one GPUs?
孙业平
[gmx-users] REMD
Omkar Singh
[gmx-users] Cannot run short-ranged nonbonded interactions on a GPU
Mahmood Naderan
Re: [gmx-users] Cannot run short-ranged nonbonded interactions on a GPU
Szilárd Páll
[gmx-users] (no subject)
Elham Zaroorati
[gmx-users] (no subject)
Mahsa Rezaei
Re: [gmx-users] (no subject)
Dallas Warren
[gmx-users] (no subject)
saranya
Re: [gmx-users] (no subject)
blau
Re: [gmx-users] (no subject)
Christian Blau
[gmx-users] (no subject)
Ayesha Kanwal
[gmx-users] (no subject)
shakuntala dhurua
Re: [gmx-users] (no subject)
Christian Blau
Re: [gmx-users] (no subject)
shakuntala dhurua
[gmx-users] (no subject)
shakuntala dhurua
Re: [gmx-users] (no subject)
Bratin Kumar Das
Re: [gmx-users] (no subject)
shakuntala dhurua
Re: [gmx-users] (no subject)
Justin Lemkul
Re: [gmx-users] (no subject)
shakuntala dhurua
[gmx-users] (no subject)
Yogesh Sharma
[gmx-users] (no subject)
pooja kesari
Re: [gmx-users] (no subject)
Alessandra Villa
Re: [gmx-users] (no subject)
Bratin Kumar Das
Re: [gmx-users] (no subject)
Justin Lemkul
[gmx-users] (no subject)
shakuntala dhurua
Re: [gmx-users] (no subject)
Tasneem Kausar
Re: [gmx-users] (no subject)
shakuntala dhurua
Re: [gmx-users] (no subject)
Tasneem Kausar
Re: [gmx-users] (no subject)
shakuntala dhurua
[gmx-users] (no subject)
Emran Heshmati
[gmx-users] (no subject)
nupur munjal
Re: [gmx-users] (no subject)
Najamuddin Memon
Re: [gmx-users] (no subject)
Justin Lemkul
[gmx-users] (no subject)
Sadaf Rani
[gmx-users] Fwd:
Sadaf Rani
Re: [gmx-users] (no subject)
Quyen V. Vu
[gmx-users] (no subject)
Neha Tiwari
Re: [gmx-users] (no subject)
Justin Lemkul
[gmx-users] (no subject)
shakira shukoor
Re: [gmx-users] (no subject)
Christian Blau
Re: [gmx-users] (no subject)
shakira shukoor
[gmx-users] (no subject)
Afsane Farhadi
[gmx-users] (no subject)
FAISAL NABI
Re: [gmx-users] (no subject)
Dallas Warren
[gmx-users] (no subject)
Sutanu L'Étranger
[gmx-users] (no subject)
Feriel Terbeche
Re: [gmx-users] (no subject)
Daniel Burns
[gmx-users] Obtaining AMBER parameters for Mn2+ and zwitterion form Arginine
Pandya, Akash
[gmx-users] Residue 'UNK' not found in residue topology database
Navneet Kumar Singh
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Bratin Kumar Das
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Navneet Kumar Singh
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Navneet Kumar Singh
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Justin Lemkul
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Navneet Kumar Singh
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Justin Lemkul
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Navneet Kumar Singh
Re: [gmx-users] Residue 'UNK' not found in residue topology database
Justin Lemkul
[gmx-users] Wpull from pullf.xvg
Bakary N'tji Diallo
[gmx-users] pressure is coming 1.39
Bratin Kumar Das
Re: [gmx-users] pressure is coming 1.39
Mark Abraham
Re: [gmx-users] pressure is coming 1.39
Bratin Kumar Das
Re: [gmx-users] pressure is coming 1.39
David van der Spoel
Re: [gmx-users] pressure is coming 1.39
Dallas Warren
[gmx-users] gromacs lincs warning: relative constraint deviation after lincs
rajat punia
Re: [gmx-users] gromacs lincs warning: relative constraint deviation after lincs
Mark Abraham
Re: [gmx-users] gromacs lincs warning: relative constraint deviation after lincs
rajat punia
Re: [gmx-users] gromacs lincs warning: relative constraint deviation after lincs
Mark Abraham
Re: [gmx-users] Application of External Forces on Lipid Membrane
Shivam Suthendran
Re: [gmx-users] Application of External Forces on Lipid Membrane
paul buscemi
[gmx-users] Ionization with different ions of different concentrations
Mohammed I Sorour
Re: [gmx-users] Ionization with different ions of different concentrations
Justin Lemkul
[gmx-users] Fat-bottom restrain
Alex
Re: [gmx-users] Fat-bottom restrain
Mark Abraham
Re: [gmx-users] Fat-bottom restrain
Alex
Re: [gmx-users] Fat-bottom restrain
Alex
Re: [gmx-users] Fat-bottom restrain
Billy Williams-Noonan
Re: [gmx-users] Fat-bottom restrain
Billy Williams-Noonan
Re: [gmx-users] Fat-bottom restrain
Alex
Re: [gmx-users] Fat-bottom restrain
Mark Abraham
Re: [gmx-users] Fat-bottom restrain
Alex
[gmx-users] Non-bonded interactions settings using Amber
Dawid das
[gmx-users] Molecule contains no atoms
Tanos Franca
Re: [gmx-users] Molecule contains no atoms
Justin Lemkul
Re: [gmx-users] simulation on 2 gpus
Stefano Guglielmo
Re: [gmx-users] simulation on 2 gpus
Szilárd Páll
[gmx-users] Fatal error: Atom O4 in residue GLU 7 was not found in rtp entry
Navneet Kumar Singh
Re: [gmx-users] Fatal error: Atom O4 in residue GLU 7 was not found in rtp entry
Justin Lemkul
Re: [gmx-users] Fatal error: Atom O4 in residue GLU 7 was not found in rtp entry
Navneet Kumar Singh
[gmx-users] gromacs binaries for windows (Cygwin 64)
Tatsuro MATSUOKA
[gmx-users] Add MSVC binary and build method on MSVC Re: gromacs binaries for windows (Cygwin 64)
Tatsuro MATSUOKA
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Szilárd Páll
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Schulz, Roland
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Schulz, Roland
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Tatsuro MATSUOKA
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Tatsuro MATSUOKA
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Tatsuro MATSUOKA
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Schulz, Roland
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
Tatsuro MATSUOKA
Re: [gmx-users] gromacs binaries for windows (Cygwin 64)
yujie Liu
[gmx-users] question about tabulated force field
Liu, Y.
[gmx-users] Spatial Distribution Function
Pandya, Akash
[gmx-users] Question about the pulling code
Tingguang.S
[gmx-users] how to define a pair
nahren manuel
[gmx-users] how to define a pair
nahren manuel
[gmx-users] The problem of utilizing multiple GPU
sunyeping
Re: [gmx-users] The problem of utilizing multiple GPU
Mark Abraham
Re: [gmx-users] The problem of utilizing multiple GPU
孙业平
Re: [gmx-users] The problem of utilizing multiple GPU
Szilárd Páll
Re: [gmx-users] The problem of utilizing multiple GPU
sunyeping
Re: [gmx-users] The problem of utilizing multiple GPU
Mark Abraham
[gmx-users] The problem of utilizing multiple GPU
sunyeping
[gmx-users] Channelrhodopsin topology
vicolls
[gmx-users] REMD-error
Bratin Kumar Das
Re: [gmx-users] REMD-error
Mark Abraham
Re: [gmx-users] REMD-error
Bratin Kumar Das
Re: [gmx-users] REMD-error
Mark Abraham
Re: [gmx-users] REMD-error
Bratin Kumar Das
[gmx-users] Tyrosine to phosphotyrosine conversion a must in phosphorylation protein ?
Seketoulie Keretsu
Re: [gmx-users] Tyrosine to phosphotyrosine conversion a must in phosphorylation protein ?
Najamuddin Memon
Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation?
Kristina Woods
Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation?
Kristina Woods
[gmx-users] How to Calculate tetrahedral order parameter
Soham Sarkar
Re: [gmx-users] How to Calculate tetrahedral order parameter
David van der Spoel
Re: [gmx-users] How to Calculate tetrahedral order parameter
Soham Sarkar
Re: [gmx-users] How to Calculate tetrahedral order parameter
David van der Spoel
[gmx-users] limit to the number of QM atoms in a QM/MM simulation?
Kristina Woods
Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation?
Benson Muite
Re: [gmx-users] limit to the number of QM atoms in a QM/MM simulation?
Justin Lemkul
[gmx-users] How to run multiple (different) distance restrains in the same simulation?
Tanos Franca
Re: [gmx-users] How to run multiple (different) distance restrains in the same simulation?
Justin Lemkul
[gmx-users] benchmark of RIB
tarzan p
Re: [gmx-users] benchmark of RIB
Kutzner, Carsten
Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 185, Issue 3
Avijeet Kulshrestha
[gmx-users] Forcefield parameter for transition metal
Srijan Chatterjee
Re: [gmx-users] Forcefield parameter for transition metal
Justin Lemkul
Re: [gmx-users] Forcefield parameter for transition metal
Srijan Chatterjee
Re: [gmx-users] Forcefield parameter for transition metal
Justin Lemkul
[gmx-users] mdrun error
m g
Re: [gmx-users] mdrun error
Justin Lemkul
[gmx-users] mdrun error
KRISHNA PRASAD GHANTA
[gmx-users] wham analysis
Negar Parvizi
Re: [gmx-users] wham analysis
Justin Lemkul
[gmx-users] wham analysis
Negar Parvizi
[gmx-users] Domain decomposition error while running coarse grained simulations on cluster
Avijeet Kulshrestha
Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster
Justin Lemkul
Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster
Avijeet Kulshrestha
Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster
Justin Lemkul
Re: [gmx-users] Domain decomposition error while running coarse grained simulations on cluster
Avijeet Kulshrestha
[gmx-users] Question about distance restraints
Tanos Franca
Re: [gmx-users] Question about distance restraints
Justin Lemkul
[gmx-users] Query regaring potential energy obtained using energy groups
Nashit Jalal 17250017
[gmx-users] fails to minimization of ADP-protein
fatemeh . haghighi
Re: [gmx-users] fails to minimization of ADP-protein
Justin Lemkul
[gmx-users] simulation termination problem
Prabir Khatua
Re: [gmx-users] simulation termination problem
Justin Lemkul
Re: [gmx-users] simulation termination problem
Prabir Khatua
[gmx-users] Fatal error: A coordinate in file box.gro does not contain a '.'
Edjan Silva
Re: [gmx-users] Fatal error: A coordinate in file box.gro does not contain a '.'
Justin Lemkul
[gmx-users] [ERROR] NI+2 in gromacs simulations
Edjan Silva
Re: [gmx-users] [ERROR] NI+2 in gromacs simulations
Justin Lemkul
[gmx-users] MDrun Slow!
Quin K
Re: [gmx-users] MDrun Slow!
Mark Abraham
Re: [gmx-users] energy minimization
Mark Abraham
[gmx-users] Energy minimization
Mohamed Abdelaal
Re: [gmx-users] Energy minimization
Dallas Warren
[gmx-users] energy minimization
Afsane Farhadi
Re: [gmx-users] energy minimization
Dallas Warren
Re: [gmx-users] HtoD cudaMemcpyAsync failed: invalid argument
Mark Abraham
Re: [gmx-users] HtoD cudaMemcpyAsync failed: invalid argument
Navneet Kumar Singh
[gmx-users] Problem to build an infinite DNA chain ...
Sergio Garay
[gmx-users] Gromacs /MMPBSA Calculation
Navneet Kumar Singh
[gmx-users] regarding changing the scale from ps to ns
sudha bhagwati
Re: [gmx-users] regarding changing the scale from ps to ns
Mohammadreza Niknam Hamidabad
Re: [gmx-users] regarding changing the scale from ps to ns
sudha bhagwati
Re: [gmx-users] regarding changing the scale from ps to ns
Dallas Warren
Re: [gmx-users] regarding changing the scale from ps to ns
sudha bhagwati
[gmx-users] regarding changing the scale from ps to ns
sudha bhagwati
Re: [gmx-users] regarding changing the scale from ps to ns
Dallas Warren
Re: [gmx-users] regarding changing the scale from ps to ns
Justin Lemkul
Re: [gmx-users] regarding changing the scale from ps to ns
sudha bhagwati
[gmx-users] Why protein structure is outside of lipid environment after MD simulation using Gromacs?
Muthusankar
Re: [gmx-users] Why protein structure is outside of lipid environment after MD simulation using Gromacs?
Dallas Warren
[gmx-users] Temperature intervals with simulated tempering
Kenneth Huang
[gmx-users] Performance with Epyc Rome
Jochen Hub
[gmx-users] Average RDF
Maryam Sadeghi
Re: [gmx-users] Average RDF
Dallas Warren
Re: [gmx-users] Average RDF
Bratin Kumar Das
Re: [gmx-users] Mutant_md_1ns.log, WT_md_1ns.log + 1 more item
Lei Qian
Re: [gmx-users] Performance, gpu
Alex
Re: [gmx-users] Performance, gpu
Mark Abraham
[gmx-users] Mutant_md_1ns.log
Lei Qian (via Google Drive)
Re: [gmx-users] Still "GB parameter(s) missing or negative for atom type 'C'" issue after 7 years
Vedat Durmaz
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