Messages by Date
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2019/11/14
[gmx-users] segmentation fault core dumped
Yogesh Sharma
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2019/11/14
[gmx-users] (no subject)
Yogesh Sharma
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2019/11/14
[gmx-users] applied electirc field with use potential
Amin Rouy
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2019/11/14
Re: [gmx-users] How to produce "gro" format for calcite {1014} structure.
Najamuddin Memon
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2019/11/14
Re: [gmx-users] Question about switching off non-bonded interactions between two molecules for MD simulation
Alessandra Villa
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2019/11/13
[gmx-users] Question about switching off non-bonded interactions between two molecules for MD simulation
Soomin Choi
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2019/11/13
Re: [gmx-users] slurm, gres:gpu, only 1 GPU out of 4 is detected
Tamas Hegedus
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2019/11/13
[gmx-users] slurm, gres:gpu, only 1 GPU out of 4 is detected
Tamas Hegedus
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2019/11/13
Re: [gmx-users] eelctric field
Amin Rouy
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2019/11/13
Re: [gmx-users] eelctric field
Christian Blau
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2019/11/13
Re: [gmx-users] eelctric field
Amin Rouy
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2019/11/13
[gmx-users] eelctric field
Amin Rouy
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2019/11/13
[gmx-users] gmx rdf with surf option
zeineb SI CHAIB
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2019/11/13
Re: [gmx-users] (no subject)
shakuntala dhurua
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2019/11/13
Re: [gmx-users] (no subject)
shakuntala dhurua
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2019/11/13
Re: [gmx-users] How to produce "gro" format for calcite {1014} structure.
Alessandra Villa
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2019/11/12
Re: [gmx-users] Script to merge protein and ligand topology for BAR calculation?
Billy Williams-Noonan
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2019/11/12
Re: [gmx-users] defining parameters in a separate itp file
Dave M
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2019/11/12
Re: [gmx-users] Script to merge protein and ligand topology for BAR calculation?
Christian Blau
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2019/11/12
[gmx-users] How to produce "gro" format for calcite {1014} structure.
Hamid Zaree
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2019/11/12
Re: [gmx-users] Center of mass restraints
Justin Lemkul
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2019/11/12
Re: [gmx-users] (no subject)
Justin Lemkul
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2019/11/12
Re: [gmx-users] Center of mass restraints
Daniel Burns
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2019/11/12
Re: [gmx-users] (no subject)
Bratin Kumar Das
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2019/11/12
[gmx-users] (no subject)
shakuntala dhurua
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2019/11/11
Re: [gmx-users] Center of mass restraints
Justin Lemkul
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2019/11/11
Re: [gmx-users] polymer charmm27 parameter
Justin Lemkul
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2019/11/11
Re: [gmx-users] 1 particles communicated to PME rank 0 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x.
Dallas Warren
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2019/11/11
Re: [gmx-users] Center of mass restraints
Daniel Burns
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2019/11/11
[gmx-users] polymer charmm27 parameter
Mijiddorj B
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2019/11/11
Re: [gmx-users] Center of mass restraints
Justin Lemkul
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2019/11/11
Re: [gmx-users] How to set more mpi for the REMD run?
ZHANG Cheng
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2019/11/11
Re: [gmx-users] How to set more mpi for the REMD run?
Paul bauer
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2019/11/11
Re: [gmx-users] How to set more mpi for the REMD run?
ZHANG Cheng
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2019/11/11
Re: [gmx-users] How to set more mpi for the REMD run?
Paul bauer
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2019/11/11
[gmx-users] How to set more mpi for the REMD run?
ZHANG Cheng
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2019/11/11
[gmx-users] Webinar on mdp file settings
Paul bauer
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2019/11/11
Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 187, Issue 21
pooja kesari
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2019/11/10
[gmx-users] Script to merge protein and ligand topology for BAR calculation?
Billy Williams-Noonan
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2019/11/10
[gmx-users] Regarding LSI calculation
Omkar Singh
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2019/11/10
[gmx-users] Center of mass restraints
Daniel Burns
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2019/11/10
Re: [gmx-users] polymer charmm27 parameter
Justin Lemkul
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2019/11/10
Re: [gmx-users] rdf
shakuntala dhurua
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2019/11/10
[gmx-users] polymer charmm27 parameter
Mijiddorj B
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2019/11/10
Re: [gmx-users] defining parameters in a separate itp file
Justin Lemkul
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2019/11/10
Re: [gmx-users] rdf
Justin Lemkul
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2019/11/10
Re: [gmx-users] Duplicated dihedral lines on .prm file
Justin Lemkul
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2019/11/10
Re: [gmx-users] defining parameters in a separate itp file
Dave M
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2019/11/10
Re: [gmx-users] Vibrational frequencies from gromacs trajectory
David van der Spoel
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2019/11/09
Re: [gmx-users] rdf
shakuntala dhurua
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2019/11/09
Re: [gmx-users] Duplicated dihedral lines on .prm file
Daniel Burns
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2019/11/09
Re: [gmx-users] rdf
Justin Lemkul
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2019/11/08
[gmx-users] Vibrational frequencies from gromacs trajectory
Bakary N'tji Diallo
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2019/11/08
[gmx-users] rdf
shakuntala dhurua
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2019/11/08
Re: [gmx-users] Duplicated dihedral lines on .prm file
Justin Lemkul
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2019/11/08
Re: [gmx-users] How to use gmx_mpi?
Justin Lemkul
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2019/11/08
Re: [gmx-users] How to use gmx_mpi?
ZHANG Cheng
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2019/11/08
[gmx-users] How to use gmx_mpi?
ZHANG Cheng
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2019/11/08
[gmx-users] Duplicated dihedral lines on .prm file
Daniel Burns
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2019/11/08
[gmx-users] 1 particles communicated to PME rank 0 are more than 2/3 times the cut-off out of the domain decomposition cell of their charge group in dimension x.
Farideh Badalkhani Khamseh
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2019/11/08
Re: [gmx-users] (no subject)
shakuntala dhurua
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2019/11/08
Re: [gmx-users] (no subject)
Christian Blau
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2019/11/08
Re: [gmx-users] Problem running simulation on gromacs 2018.8 version
Justin Lemkul
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2019/11/08
Re: [gmx-users] gmx trjorder
Christian Blau
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2019/11/08
[gmx-users] Problem running simulation on gromacs 2018.8 version
pooja kesari
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2019/11/08
Re: [gmx-users] Regarding multiple ligands' topology
Justin Lemkul
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2019/11/07
[gmx-users] Regarding multiple ligands' topology
Mijiddorj B
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2019/11/07
Re: [gmx-users] polymer & peptide interaction pbc, visualization problem
p buscemi
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2019/11/07
Re: [gmx-users] printing option
Hadi Rahmaninejad
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2019/11/07
Re: [gmx-users] printing option
Justin Lemkul
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2019/11/07
Re: [gmx-users] printing option
Patel, Lara Anne
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2019/11/07
[gmx-users] printing option
Hadi Rahmaninejad
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2019/11/07
[gmx-users] polymer & peptide interaction pbc, visualization problem
Sezai-Raif Baydan
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2019/11/07
[gmx-users] (no subject)
shakuntala dhurua
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2019/11/07
[gmx-users] gmx trjorder
Pandya, Akash
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2019/11/07
Re: [gmx-users] Stochastic Dynamics nsttcouple
Christian Blau
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2019/11/07
Re: [gmx-users] Load Imbalance
Christian Blau
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2019/11/07
Re: [gmx-users] Stochastic Dynamics nsttcouple
John Whittaker
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2019/11/07
Re: [gmx-users] Stochastic Dynamics nsttcouple
Justin Lemkul
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2019/11/07
[gmx-users] Load Imbalance
Shradheya R.R. Gupta
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2019/11/06
Re: [gmx-users] Slurm for GROMACS
Shradheya R.R. Gupta
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2019/11/06
Re: [gmx-users] Slurm for GROMACS
Smith, Micholas D.
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2019/11/06
Re: [gmx-users] Slurm for GROMACS
Alexander Tzanov
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2019/11/06
[gmx-users] Stochastic Dynamics nsttcouple
John Whittaker
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2019/11/06
Re: [gmx-users] Slurm for GROMACS
Shradheya R.R. Gupta
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2019/11/06
Re: [gmx-users] calculation of cross sectional area of protein on lipid
SHAHEE ISLAM
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2019/11/06
Re: [gmx-users] Polymer parameter preparation using CHARMM-GUI
Justin Lemkul
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2019/11/06
Re: [gmx-users] calculation of cross sectional area of protein on lipid
Justin Lemkul
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2019/11/06
[gmx-users] calculation of cross sectional area of protein on lipid
SHAHEE ISLAM
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2019/11/06
Re: [gmx-users] Time step mismatch.
Christian Blau
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2019/11/06
[gmx-users] Time step mismatch.
Maryam
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2019/11/06
[gmx-users] Polymer parameter preparation using CHARMM-GUI
Mijiddorj B
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2019/11/06
Re: [gmx-users] gmx gangle in a for loop
Christian Blau
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2019/11/05
Re: [gmx-users] mac OS Catalina segmentation fault
Daskalakis Vangelis
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2019/11/05
[gmx-users] gmx gangle in a for loop
Alex
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2019/11/05
Re: [gmx-users] defining parameters in a separate itp file
Justin Lemkul
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2019/11/05
Re: [gmx-users] defining parameters in a separate itp file
Dave M
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2019/11/05
Re: [gmx-users] gromos force field
Patrick Fuchs
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2019/11/05
Re: [gmx-users] mac OS Catalina segmentation fault
Paul bauer
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2019/11/05
[gmx-users] mac OS Catalina segmentation fault
Daskalakis Vangelis
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2019/11/05
Re: [gmx-users] Error in DNA.itp file
Justin Lemkul
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2019/11/05
Re: [gmx-users] Error in DNA.itp file
Najamuddin Memon
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2019/11/05
Re: [gmx-users] Error in DNA.itp file
Najamuddin Memon
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2019/11/05
Re: [gmx-users] Slurm for GROMACS
Mark Abraham
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2019/11/05
Re: [gmx-users] Error in DNA.itp file
Paul bauer
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2019/11/05
[gmx-users] Slurm for GROMACS
Shradheya R.R. Gupta
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2019/11/05
[gmx-users] Error in DNA.itp file
Ayesha Kanwal
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2019/11/05
Re: [gmx-users] Ruuning MD simulation on laptop
Matthew Fisher
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2019/11/05
[gmx-users] (no subject)
Ayesha Kanwal
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2019/11/05
Re: [gmx-users] Regarding force field for silicon oxide
David van der Spoel
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2019/11/04
Re: [gmx-users] Ruuning MD simulation on laptop
Billy Williams-Noonan
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2019/11/04
[gmx-users] Ruuning MD simulation on laptop
Swapnil Bhujbal
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2019/11/04
[gmx-users] Polymer parameter preparation using CHARMM-GUI
Mijiddorj B
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2019/11/04
[gmx-users] Regarding force field for silicon oxide
Mijiddorj B
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2019/11/04
Re: [gmx-users] How to build and simulate POPE/POPG bilayer with gromos54a7 force field
paul buscemi
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2019/11/04
Re: [gmx-users] Umbrella Sampling on Lipid Bilayers, Pulling Issue and Umbrella Sampling Window Simulation Issues.
Justin Lemkul
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2019/11/04
Re: [gmx-users] How to build and simulate POPE/POPG bilayer with gromos54a7 force field
Justin Lemkul
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2019/11/04
Re: [gmx-users] ligand topology building.
Justin Lemkul
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2019/11/04
Re: [gmx-users] Output from gmx h2order
Decai Yu
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2019/11/04
Re: [gmx-users] Automated Topology Builder changes randomly name of molecule submited
Dallas Warren
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2019/11/04
Re: [gmx-users] issues by simulating adsorption of peptide on a polymer surface
Dallas Warren
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2019/11/04
Re: [gmx-users] Output from gmx h2order
Christian Blau
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2019/11/04
[gmx-users] GaMD in GROMACS
Ram Mahato
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2019/11/04
[gmx-users] How to build and simulate POPE/POPG bilayer with gromos54a7 force field
daniel depope
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2019/11/04
[gmx-users] Automated Topology Builder changes randomly name of molecule submited
daniel depope
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2019/11/04
[gmx-users] issues by simulating adsorption of peptide on a polymer surface
Baydan, Sezai-Raif
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2019/11/04
Re: [gmx-users] cmake fails with custom gcc version
Mahmood Naderan
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2019/11/03
Re: [gmx-users] ligand topology building.
Yogesh Sharma
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2019/11/03
Re: [gmx-users] cmake fails with custom gcc version
David van der Spoel
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2019/11/02
[gmx-users] cmake fails with custom gcc version
Mahmood Naderan
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2019/11/02
[gmx-users] ligand topology building
Yogesh Sharma
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2019/11/01
Re: [gmx-users] Iterative Boltzman Inversion
Salman Zarrini
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2019/11/01
Re: [gmx-users] [EXTERNAL] Iterative Boltzman Inversion
Smith, Micholas D.
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2019/11/01
[gmx-users] Iterative Boltzman Inversion
Maryam Sadeghi
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2019/11/01
[gmx-users] Output from gmx h2order
Decai Yu
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2019/11/01
[gmx-users] Umbrella Sampling on Lipid Bilayers, Pulling Issue and Umbrella Sampling Window Simulation Issues.
Alexander Phillips
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2019/11/01
Re: [gmx-users] Regarding force field for silicon oxide
David van der Spoel
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2019/11/01
[gmx-users] Regarding force field for silicon oxide
Mijiddorj B
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2019/11/01
[gmx-users] Second beta release of GROMACS 2020
Paul bauer
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2019/11/01
Re: [gmx-users] How to run GROMACS in cluster
Shradheya R.R. Gupta
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2019/11/01
Re: [gmx-users] regarding rmsd calculaton
shakuntala dhurua
-
2019/11/01
Re: [gmx-users] regarding rmsd calculaton
shakuntala dhurua
-
2019/11/01
Re: [gmx-users] How to run GROMACS in cluster
Justin Lemkul
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2019/11/01
[gmx-users] How to run GROMACS in cluster
Shradheya R.R. Gupta
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2019/11/01
Re: [gmx-users] Regarding free energy calculation
Bratin Kumar Das
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2019/11/01
Re: [gmx-users] Simulated Annealing General Procedure
Christian Blau
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2019/11/01
Re: [gmx-users] (no subject)
Christian Blau
-
2019/11/01
Re: [gmx-users] (no subject)
blau
-
2019/10/31
[gmx-users] (no subject)
saranya
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2019/10/31
[gmx-users] Regarding free energy calculation
Rakesh Mishra
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2019/10/31
[gmx-users] Regarding silicon oxide parameter
Mijiddorj B
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2019/10/31
[gmx-users] Works well on CPU, not on GPU
Alex
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2019/10/31
Re: [gmx-users] Fwd: gmx trjcat
Elton Carvalho
-
2019/10/31
Re: [gmx-users] regarding rmsd calculaton
Justin Lemkul
-
2019/10/31
Re: [gmx-users] regarding rmsd calculaton
shakuntala dhurua
-
2019/10/31
Re: [gmx-users] error
Justin Lemkul
-
2019/10/31
[gmx-users] error
Vidhu Agrawal
-
2019/10/31
Re: [gmx-users] defining parameters in a separate itp file
Dave M
-
2019/10/30
Re: [gmx-users] error
Dallas Warren
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2019/10/30
Re: [gmx-users] error
Dallas Warren
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2019/10/30
Re: [gmx-users] regarding rmsd calculaton
Justin Lemkul
-
2019/10/30
Re: [gmx-users] regarding rmsd calculaton
shakuntala dhurua
-
2019/10/30
Re: [gmx-users] regarding rmsd calculaton
rajat punia
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2019/10/30
[gmx-users] regarding rmsd calculaton
shakuntala dhurua
-
2019/10/30
Re: [gmx-users] how to select head groups of lipid within 10 angstrom of protein
SHAHEE ISLAM
-
2019/10/30
[gmx-users] error
Vidhu Agrawal
-
2019/10/30
[gmx-users] error
Vidhu Agrawal
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2019/10/30
Re: [gmx-users] how to select head groups of lipid within 10 angstrom of protein
SHAHEE ISLAM
-
2019/10/29
[gmx-users] Simulated Annealing General Procedure
Neena Susan Eappen
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2019/10/29
Re: [gmx-users] Facing problem to generate .tpr file
Justin Lemkul
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2019/10/29
[gmx-users] Facing problem to generate .tpr file
rakesh parida
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2019/10/29
Re: [gmx-users] Creating distance restraints between two atoms of different molecules
Mustafa Tekpinar
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2019/10/29
Re: [gmx-users] how to perform analysis in faster with multicore/processor
Justin Lemkul
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2019/10/29
Re: [gmx-users] NVT equilibration of protein on membrane surface
Justin Lemkul
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2019/10/29
Re: [gmx-users] defining parameters in a separate itp file
Justin Lemkul
-
2019/10/29
Re: [gmx-users] how to perform analysis in faster with multicore/processor
Christian Blau
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2019/10/29
[gmx-users] how to perform analysis in faster with multicore/processor
Nikhil Maroli
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2019/10/29
Re: [gmx-users] NVT equilibration of protein on membrane surface
Olga Press
-
2019/10/28
Re: [gmx-users] defining parameters in a separate itp file
Dave M
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2019/10/28
Re: [gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Szilárd Páll
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2019/10/28
Re: [gmx-users] Creating distance restraints between two atoms of different molecules
Justin Lemkul
-
2019/10/28
[gmx-users] Creating distance restraints between two atoms of different molecules
Mustafa Tekpinar
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2019/10/28
Re: [gmx-users] Fwd: gmx trjcat
Alex
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2019/10/28
Re: [gmx-users] Fwd: gmx trjcat
Paul bauer
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2019/10/28
Re: [gmx-users] Help with a failing test - gromacs 2019.4 - Test 42
Raymond Arter
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2019/10/28
Re: [gmx-users] Fwd: gmx trjcat
Justin Lemkul
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2019/10/28
Re: [gmx-users] Fwd: gmx trjcat
Alex
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2019/10/28
Re: [gmx-users] Fwd: gmx trjcat
Justin Lemkul
-
2019/10/28
Re: [gmx-users] NVT equilibration of protein on membrane surface
Justin Lemkul
-
2019/10/28
Re: [gmx-users] defining parameters in a separate itp file
Justin Lemkul
-
2019/10/28
Re: [gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Artem Shekhovtsov
-
2019/10/28
Re: [gmx-users] Reg: GPU use
Szilárd Páll
-
2019/10/28
Re: [gmx-users] error in Umbrella sampling
John Whittaker
-
2019/10/28
Re: [gmx-users] Fwd: gmx trjcat
Paul bauer
-
2019/10/28
[gmx-users] error in Umbrella sampling
Bratin Kumar Das
-
2019/10/28
[gmx-users] Reg: GPU use
Bidhan Chandra Garain
-
2019/10/28
Re: [gmx-users] NVT equilibration of protein on membrane surface
Olga Press
-
2019/10/27
Re: [gmx-users] defining parameters in a separate itp file
Dallas Warren
-
2019/10/27
[gmx-users] defining parameters in a separate itp file
Dave M
-
2019/10/27
[gmx-users] Fwd: gmx trjcat
Alex