gromacs.org_gmx-users
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Re: [gmx-users] Converting a tpr file to an older version of gromacs
Mariem Ghoula
[gmx-users] Concatenating trajectories
Pandya, Akash
Re: [gmx-users] Concatenating trajectories
Qinghua Liao
Re: [gmx-users] Concatenating trajectories
Mark Abraham
[gmx-users] Restarting a REST2 simulation
Joseph, Benjamin Philipp
Re: [gmx-users] Restarting a REST2 simulation
Qinghua Liao
[gmx-users] Dockerfile to use gromacs/gromacs in DockerHub?
fernando fuentes de la parra
[gmx-users] Double-well potential for bonded interaction
Jacek Artur Kozuch
Re: [gmx-users] Double-well potential for bonded interaction
John Whittaker
[gmx-users] dt in mdp
Alex
Re: [gmx-users] dt in mdp
Justin Lemkul
Re: [gmx-users] dt in mdp
Alex
Re: [gmx-users] dt in mdp
Alex
Re: [gmx-users] dt in mdp
Justin Lemkul
Re: [gmx-users] dt in mdp
Alex
Re: [gmx-users] dt in mdp
Justin Lemkul
Re: [gmx-users] dt in mdp
Alex
Re: [gmx-users] dt in mdp
Justin Lemkul
[gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
ZHANG Cheng
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
André Farias de Moura
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
ZHANG Cheng
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
Justin Lemkul
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
André Farias de Moura
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
ZHANG Cheng
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
André Farias de Moura
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
ZHANG Cheng
Re: [gmx-users] Simulate only one unit of the virus capsid while fixing its surrounding units
Benson Muite
[gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Justin Lemkul
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Justin Lemkul
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
Re: [gmx-users] Velocities from the .gro file
Mohamed Abdelaal
Re: [gmx-users] Velocities from the .gro file
Eric Smoll
[gmx-users] restarting a simulation
Sadaf Rani
Re: [gmx-users] restarting a simulation
Quyen V. Vu
Re: [gmx-users] restarting a simulation
Daniel Burns
Re: [gmx-users] restarting a simulation
Justin Lemkul
[gmx-users] Anharmonic/Morse flexible water
Jacek Artur Kozuch
[gmx-users] NAG N-Acetylglucosamine force field parameters
Javier Luque Di Salvo
Re: [gmx-users] NAG N-Acetylglucosamine force field parameters
Casalini Tommaso
Re: [gmx-users] NAG N-Acetylglucosamine force field parameters
Kenny Goossens
[gmx-users] Protonation state of aminoacids from pdb and pdb2gmx
Javier Luque Di Salvo
Re: [gmx-users] Protonation state of aminoacids from pdb and pdb2gmx
Justin Lemkul
[gmx-users] Bonds definition in itp files
Sina Omrani
Re: [gmx-users] Bonds definition in itp files
Justin Lemkul
Re: [gmx-users] Bonds definition in itp files
Sina Omrani
Re: [gmx-users] Bonds definition in itp files
Justin Lemkul
[gmx-users] Fumbling in the dark with dihedral pulling
Marko Petrovic
Re: [gmx-users] Fumbling in the dark with dihedral pulling
Justin Lemkul
Re: [gmx-users] Fumbling in the dark with dihedral pulling
Marko Petrovic
Re: [gmx-users] Fumbling in the dark with dihedral pulling
Justin Lemkul
Re: [gmx-users] Fumbling in the dark with dihedral pulling
Marko Petrovic
Re: [gmx-users] Fumbling in the dark with dihedral pulling
Justin Lemkul
[gmx-users] GROMACS 2020.1 failed to pass make check
Wei-Tse Hsu
Re: [gmx-users] GROMACS 2020.1 failed to pass make check
Paul bauer
Re: [gmx-users] GROMACS 2020.1 failed to pass make check
Wei-Tse Hsu
[gmx-users] Unable to compile GROMACS 2020.1 using GNU 7.5.0
Wei-Tse Hsu
Re: [gmx-users] Unable to compile GROMACS 2020.1 using GNU 7.5.0
Kevin Boyd
Re: [gmx-users] Unable to compile GROMACS 2020.1 using GNU 7.5.0
Szilárd Páll
[gmx-users] How to use GROMACS license?
Nikhil Maroli
Re: [gmx-users] How to use GROMACS license?
David van der Spoel
[gmx-users] Calculate probability of presence of water around a residues
pooja kesari
[gmx-users] How to parametrize a new molecule?
Herbert de Castro Georg
Re: [gmx-users] How to parametrize a new molecule?
Justin Lemkul
Re: [gmx-users] How to parametrize a new molecule?
Herbert de Castro Georg
Re: [gmx-users] How to parametrize a new molecule?
Mahdi Bagherpoor
Re: [gmx-users] How to parametrize a new molecule?
Herbert de Castro Georg
[gmx-users] change the top file of a homodimer protein
Qasim Pars
Re: [gmx-users] change the top file of a homodimer protein
Justin Lemkul
[gmx-users] Scale Triclinic Box
Maryam Sadeghi
Re: [gmx-users] Scale Triclinic Box
Salman Zarrini
Re: [gmx-users] Scale Triclinic Box
Maryam Sadeghi
Re: [gmx-users] Scale Triclinic Box
Justin Lemkul
Re: [gmx-users] Scale Triclinic Box
Maryam Sadeghi
Re: [gmx-users] Scale Triclinic Box
Justin Lemkul
[gmx-users] Simulation of Protein-Protein Complex
Surya Sanjay
Re: [gmx-users] Simulation of Protein-Protein Complex
Justin Lemkul
Re: [gmx-users] Simulation of Protein-Protein Complex
Justin Lemkul
[gmx-users] Issue with PMF
Alex
Re: [gmx-users] Issue with PMF
Justin Lemkul
Re: [gmx-users] Issue with PMF
Alex
Re: [gmx-users] Issue with PMF
Justin Lemkul
Re: [gmx-users] Issue with PMF
Quyen V. Vu
Re: [gmx-users] Issue with PMF
Justin Lemkul
[gmx-users] Missing gromacs.lib when building Grmoacs 2020.1 in vs 2019
孙傲然
[gmx-users] converting gromacs topology file to namd topology file
Hadi Rahmaninejad
Re: [gmx-users] converting gromacs topology file to namd topology file
John Whittaker
[gmx-users] Reviewing docking resluts
neelam wafa
[gmx-users] Free energy of protonation
Gmx QA
Re: [gmx-users] Free energy of protonation
Sotirios Dionysios I. Papadatos
[gmx-users] Problem with REST2
Joseph, Benjamin Philipp
Re: [gmx-users] Problem with REST2
Daniel Burns
Re: [gmx-users] Problem with REST2
Joseph, Benjamin Philipp
Re: [gmx-users] Problem with REST2
Daniel Burns
Re: [gmx-users] Problem with REST2
Joseph, Benjamin Philipp
[gmx-users] GROMACS mailing-list will move to a forum
Paul bauer
Re: [gmx-users] GROMACS mailing-list will move to a forum
Paul bauer
Re: [gmx-users] GROMACS mailing-list will move to a forum
Paul bauer
Re: [gmx-users] Optimising mdrun
Robert Cordina
Re: [gmx-users] Optimising mdrun
Kevin Boyd
Re: [gmx-users] Optimising mdrun
Robert Cordina
[gmx-users] 1 particles communicated to PME rank 3 are more than 2/3 times the cut-off out
Seketoulie Keretsu
Re: [gmx-users] 1 particles communicated to PME rank 3 are more than 2/3 times the cut-off out
Justin Lemkul
[gmx-users] distance from geometrical center of protein to the surface
Wei-Ta Li
[gmx-users] gmx rms divergence from the starting structure
Wei-Ta Li
[gmx-users] PCA analysis with different atoms in -s and -f
ZHANG Cheng
Re: [gmx-users] PCA analysis with different atoms in -s and -f
Eduardo Jardón
Re: [gmx-users] PCA analysis with different atoms in -s and -f
ZHANG Cheng
[gmx-users] Effect of atomic charge on bonding parameters
Neena Susan Eappen
Re: [gmx-users] Effect of atomic charge on bonding parameters
Justin Lemkul
Re: [gmx-users] Effect of atomic charge on bonding parameters
Neena Susan Eappen
Re: [gmx-users] Effect of atomic charge on bonding parameters
Justin Lemkul
[gmx-users] 1-4 LJ interactions
Andrey Gurtovenko
Re: [gmx-users] 1-4 LJ interactions
Justin Lemkul
Re: [gmx-users] 1-4 LJ interactions
Andrey Gurtovenko
Re: [gmx-users] 1-4 LJ interactions
Justin Lemkul
Re: [gmx-users] Extracting information from trajectory
Robert Cordina
[gmx-users] itp file for TIP7P
Jacek Artur Kozuch
[gmx-users] Different force constants for different umbrella windows?
Andreas Mecklenfeld
Re: [gmx-users] Different force constants for different umbrella windows?
Justin Lemkul
[gmx-users] Generating velocities
Mohamed Abdelaal
Re: [gmx-users] Onsager coefficient
Sina Omrani
Re: [gmx-users] Onsager coefficient
David van der Spoel
Re: [gmx-users] Onsager coefficient
Dallas Warren
Re: [gmx-users] Onsager coefficient
David van der Spoel
Re: [gmx-users] Onsager coefficient
Sina Omrani
Re: [gmx-users] Onsager coefficient
David van der Spoel
Re: [gmx-users] Onsager coefficient
Sina Omrani
Re: [gmx-users] Onsager coefficient
David van der Spoel
Re: [gmx-users] Onsager coefficient
Sina Omrani
Re: [gmx-users] Onsager coefficient
Sina Omrani
Re: [gmx-users] Onsager coefficient
David van der Spoel
Re: [gmx-users] Onsager coefficient
Sina Omrani
[gmx-users] GROMACS - tip7p itp and gro files - couldn't find them anywhere
Jacek Artur Kozuch
[gmx-users] Coupled Gromacs+CP2K QM/MM user survey
SINDT Julien
[gmx-users] GROMACS 2019-rc1 install issues
Nicolás Marcelo Rozas Castro
Re: [gmx-users] GROMACS 2019-rc1 install issues
Paul bauer
Re: [gmx-users] GROMACS 2019-rc1 install issues
Paul bauer
[gmx-users] gmx rdf (Angular Dependence)
Farag, Hossam Mostafa Abdelhamid Mostafa
[gmx-users] Temperature and Pressure coupling in NVT.mdp, NPT.mdp and md.mdp
Mohamed Abdelaal
[gmx-users] geometry optimization of metalloenzyme
Nadia Elghobashi-Meinhardt
[gmx-users] Fwd: geometry optimization of metalloenzyme
Nadia Elghobashi-Meinhardt
Re: [gmx-users] Fwd: geometry optimization of metalloenzyme
Justin Lemkul
Re: [gmx-users] Fwd: geometry optimization of metalloenzyme
Nadia Elghobashi-Meinhardt
[gmx-users] Fwd: Fwd: geometry optimization of metalloenzyme
Nadia Elghobashi-Meinhardt
Re: [gmx-users] Fwd: geometry optimization of metalloenzyme
Justin Lemkul
[gmx-users] Thin film drifting
Alex
Re: [gmx-users] Thin film drifting
David van der Spoel
Re: [gmx-users] Thin film drifting
Alex
Re: [gmx-users] Thin film drifting
David van der Spoel
Re: [gmx-users] Thin film drifting
Alex
Re: [gmx-users] Thin film drifting
David van der Spoel
Re: [gmx-users] Thin film drifting
Alex
Re: [gmx-users] Thin film drifting
David van der Spoel
[gmx-users] replica exchange simulations performance issues.
Miro Astore
Re: [gmx-users] replica exchange simulations performance issues.
Miro Astore
Re: [gmx-users] replica exchange simulations performance issues.
Benson Muite
Re: [gmx-users] replica exchange simulations performance issues.
Miro Astore
Re: [gmx-users] replica exchange simulations performance issues.
Szilárd Páll
Re: [gmx-users] replica exchange simulations performance issues.
Miro Astore
Re: [gmx-users] replica exchange simulations performance issues.
Szilárd Páll
[gmx-users] Per atom energies
Guilherme Carneiro Queiroz da Silva
Re: [gmx-users] Per atom energies
Mark Abraham
Re: [gmx-users] Per atom energies
David van der Spoel
[gmx-users] no atom pairs for dispersion correction
Sadaf Rani
[gmx-users] Fwd: no atom pairs for dispersion correction
Sadaf Rani
[gmx-users] Water molecules fill in gaps in protein
Dawid das
[gmx-users] Multi-GPU optimization, "DD without halo exchange is not supported"
Leandro Bortot
Re: [gmx-users] Multi-GPU optimization, "DD without halo exchange is not supported"
Szilárd Páll
Re: [gmx-users] Multi-GPU optimization, "DD without halo exchange is not supported"
Leandro Bortot
[gmx-users] SARS-CoV-2 main protease with ligand from acpype, but converting to vsites?
Bjorn Wesen
Re: [gmx-users] SARS-CoV-2 main protease with ligand from acpype, but converting to vsites?
blau
Re: [gmx-users] SARS-CoV-2 main protease with ligand from acpype, but converting to vsites?
blau
Re: [gmx-users] SARS-CoV-2 main protease with ligand from acpype, but converting to vsites?
Erik Marklund
[gmx-users] unexpecter rmsd
Emran Heshmati
Re: [gmx-users] unexpecter rmsd
Justin Lemkul
Re: [gmx-users] unexpecter rmsd
Emran Heshmati
[gmx-users] Inexpected rmsd
Emran Heshmati
Re: [gmx-users] Inexpected rmsd
Jorden Cabal
Re: [gmx-users] Inexpected rmsd
Paul bauer
[gmx-users] interpolating frames between extremes
Dave M
[gmx-users] compilation error in multidimarray.h
Herbert Fruchtl
Re: [gmx-users] compilation error in multidimarray.h
Mark Abraham
Re: [gmx-users] compilation error in multidimarray.h
Herbert Fruchtl
[gmx-users] gpu_id for more than 10 GPUs?
Leandro Bortot
Re: [gmx-users] gpu_id for more than 10 GPUs?
Justin Lemkul
[gmx-users] How to reduce the penalty of small molecule from CGenFF
Rolly Ng
Re: [gmx-users] How to reduce the penalty of small molecule from CGenFF
Justin Lemkul
Re: [gmx-users] How to reduce the penalty of small molecule from CGenFF
Rolly Ng
Re: [gmx-users] How to reduce the penalty of small molecule from CGenFF
Justin Lemkul
Re: [gmx-users] Extracting temperature of specific groups during the simulations
Mijiddorj B
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