Messages by Date
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2020/05/08
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Ekatherina O
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2020/05/08
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Ekatherina O
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2020/05/07
[gmx-users] Lazaro Andres Monteserin Castanedo shared "gibbs-1_2.xpm" with you
Lazaro Andres Monteserin Castanedo (via Dropbox)
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2020/05/07
Re: [gmx-users] GROMACS mailing-list will move to a forum
Paul bauer
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2020/05/07
[gmx-users] Question about parameters for simulation annealing
lazaro monteserin
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2020/05/07
Re: [gmx-users] gmx distance com error
Debashish Banerjee
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2020/05/07
[gmx-users] Negative part of the reaction coordinate in PMF
Alex
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2020/05/07
[gmx-users] gmx distance com error
Debashish Banerjee
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2020/05/07
Re: [gmx-users] How to apply position restrain on selected atoms in .gro files in Gromacs?
Debashish Banerjee
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2020/05/07
Re: [gmx-users] Question on energygrps setting
Justin Lemkul
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2020/05/07
Re: [gmx-users] Question on energygrps setting
Devargya Chakraborty
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2020/05/07
Re: [gmx-users] Question on energygrps setting
Justin Lemkul
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2020/05/07
Re: [gmx-users] Question on energygrps setting
Devargya Chakraborty
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Paolo Costa
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Justin Lemkul
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Paolo Costa
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Justin Lemkul
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Paolo Costa
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Justin Lemkul
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Paolo Costa
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2020/05/07
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Debashish Banerjee
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2020/05/07
Re: [gmx-users] Info regarding restrained minimization, equilibration & production
Justin Lemkul
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2020/05/07
Re: [gmx-users] Question on energygrps setting
Justin Lemkul
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2020/05/07
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Justin Lemkul
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2020/05/07
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Debashish Banerjee
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2020/05/07
Re: [gmx-users] Lincs warning and Bond length not finite
Mohamed Abdelaal
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2020/05/07
Re: [gmx-users] Free volume variation during the simulation
Mohamed Abdelaal
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2020/05/07
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Ekatherina O
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2020/05/06
[gmx-users] Question on energygrps setting
Lei Qian
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2020/05/06
[gmx-users] Info regarding restrained minimization, equilibration & production
Paolo Costa
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2020/05/06
Re: [gmx-users] Free volume variation during the simulation
David van der Spoel
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2020/05/06
Re: [gmx-users] Free volume variation during the simulation
Mohamed Abdelaal
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2020/05/06
Re: [gmx-users] Free volume variation during the simulation
Arun Srikanth
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2020/05/06
Re: [gmx-users] Free volume variation during the simulation
Mohamed Abdelaal
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2020/05/05
Re: [gmx-users] Free volume variation during the simulation
David van der Spoel
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2020/05/05
Re: [gmx-users] Free volume variation during the simulation
Mohamed Abdelaal
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2020/05/05
Re: [gmx-users] Free volume variation during the simulation
Arun Srikanth
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2020/05/05
[gmx-users] Free volume variation during the simulation
Mohamed Abdelaal
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2020/05/05
Re: [gmx-users] How to apply position restrain on selected atoms in .gro files in Gromacs?
Debashish Banerjee
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2020/05/05
Re: [gmx-users] How to apply position restrain on selected atoms in .gro files in Gromacs?
Justin Lemkul
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2020/05/05
Re: [gmx-users] How to apply position restrain on selected atoms in .gro files in Gromacs?
Debashish Banerjee
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2020/05/05
[gmx-users] How to apply position restrain on selected atoms in .gro files in Gromacs?
Debashish Banerjee
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2020/05/05
Re: [gmx-users] [gmx users] Terminal amide hydrogens not included in H-bond analysis
Justin Lemkul
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2020/05/05
Re: [gmx-users] apply protonation state CYS amino acid
Justin Lemkul
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2020/05/05
Re: [gmx-users] about how to create angle.index with specific angles
Justin Lemkul
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2020/05/05
Re: [gmx-users] [gmx users] Terminal amide hydrogens not included in H-bond analysis
Neena Susan Eappen
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2020/05/05
[gmx-users] Size of Water Pools
Shan Jayasinghe
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2020/05/04
[gmx-users] Glycosylation of ASN
Naba
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2020/05/04
[gmx-users] apply protonation state CYS amino acid
azadeh kordzadeh
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2020/05/04
Re: [gmx-users] Need help creating md.mdp for silica(quartz)?
Dallas Warren
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2020/05/04
Re: [gmx-users] Set up anti parallel membrane system for CompEL simulation
Zheng Ruan
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2020/05/04
Re: [gmx-users] Set up anti parallel membrane system for CompEL simulation
Jochen Hub
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2020/05/04
Re: [gmx-users] Set up anti parallel membrane system for CompEL simulation
Jochen Hub
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2020/05/04
[gmx-users] Set up anti parallel membrane system for CompEL simulation
Zheng Ruan
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2020/05/04
Re: [gmx-users] GROMACS mailing-list will move to a forum
Paul bauer
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2020/05/04
[gmx-users] Free energy calculation and Lincs warning
Sadaf Rani
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2020/05/04
[gmx-users] Need help creating md.mdp for silica(quartz)?
Ekatherina O
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2020/05/04
Re: [gmx-users] Plumed tutorial
Mala L Radhakrishnan
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2020/05/04
[gmx-users] Plumed tutorial
Dinesh Kumar
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2020/05/04
Re: [gmx-users] dssp 3.1.4
Mark Abraham
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2020/05/04
[gmx-users] How to recover the corrupted .xtc file?
Myunggi Yi
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2020/05/03
Re: [gmx-users] [EXTERNAL] Re: Lincs warning and Bond length not finite
Smith, Micholas D.
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2020/05/03
Re: [gmx-users] [EXTERNAL] Lincs warning and Bond length not finite
Smith, Micholas D.
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2020/05/03
Re: [gmx-users] apply pH effect on aminoacids
Dallas Warren
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2020/05/03
Re: [gmx-users] Lincs warning and Bond length not finite
Alex
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2020/05/03
[gmx-users] Lincs warning and Bond length not finite
Mohamed Abdelaal
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2020/05/03
Re: [gmx-users] Glycosylation of ASN
Subhomoi Borkotoky
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2020/05/03
[gmx-users] question about how to analyze the free energy landscape generated with gmx sham
lazaro monteserin
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2020/05/03
[gmx-users] Glycosylation of ASN
Naba
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2020/05/03
[gmx-users] apply pH effect on aminoacids
azadeh kordzadeh
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2020/05/03
Re: [gmx-users] conformation tensor
Dallas Warren
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2020/05/02
Re: [gmx-users] Warning: Short Bond pdb2gmx (Justin Lemkul) (Sadaf Rani)
Sadaf Rani
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2020/05/02
Re: [gmx-users] Lincs warning in free energy calculation (FAISAL NABI)
Sadaf Rani
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2020/05/02
[gmx-users] Lazaro Andres Monteserin Castanedo shared "dPCA" with you
Lazaro Andres Monteserin Castanedo (via Dropbox)
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2020/05/02
[gmx-users] dPCA - Compartido desde Dropbox
lazaro monteserin
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2020/05/02
Re: [gmx-users] about how to create angle.index with specific angles
lazaro monteserin
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2020/05/02
[gmx-users] Failed make check
Gregory Man Kai Poon
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2020/05/02
Re: [gmx-users] Redmine posting forbidden?
Justin Lemkul
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2020/05/02
[gmx-users] Redmine posting forbidden?
Eugene Radchenko
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2020/05/02
Re: [gmx-users] disulfide bridges
Miro Astore
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2020/05/02
Re: [gmx-users] Warning: Short Bond pdb2gmx (Justin Lemkul)
Justin Lemkul
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2020/05/02
Re: [gmx-users] Warning: Short Bond pdb2gmx (Justin Lemkul)
Sadaf Rani
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2020/05/02
Re: [gmx-users] disulfide bridges
Justin Lemkul
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2020/05/02
Re: [gmx-users] Warning: Short Bond pdb2gmx
Justin Lemkul
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2020/05/02
Re: [gmx-users] PBC after energy minimization
Justin Lemkul
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2020/05/02
Re: [gmx-users] about how to create angle.index with specific angles
Justin Lemkul
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2020/05/02
[gmx-users] disulfide bridges
Miro Astore
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2020/05/01
[gmx-users] Warning: Short Bond pdb2gmx
Sadaf Rani
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2020/05/01
[gmx-users] dssp 3.1.4
Iman Katouzian
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2020/05/01
Re: [gmx-users] PBC after energy minimization
John Whittaker
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2020/04/30
[gmx-users] conformation tensor
Alex
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2020/04/30
[gmx-users] PBC after energy minimization
Mohamed Abdelaal
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2020/04/30
Re: [gmx-users] about how to create angle.index with specific angles
lazaro monteserin
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2020/04/30
[gmx-users] GROMACS 2020.2 patch release available
Paul bauer
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2020/04/30
Re: [gmx-users] Invalid atomtype format (Justin Lemkul
Justin Lemkul
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2020/04/30
Re: [gmx-users] Invalid atomtype format (Justin Lemkul
Sadaf Rani
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2020/04/29
Re: [gmx-users] Invalid atomtype format (Justin Lemkul)
Justin Lemkul
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2020/04/29
Re: [gmx-users] about how to create angle.index with specific angles
Justin Lemkul
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2020/04/29
Re: [gmx-users] Invalid atomtype format (Justin Lemkul)
Sadaf Rani
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2020/04/29
Re: [gmx-users] about how to create angle.index with specific angles
lazaro monteserin
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2020/04/29
Re: [gmx-users] about how to create angle.index with specific angles
Justin Lemkul
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2020/04/29
[gmx-users] about how to create angle.index with specific angles
lazaro monteserin
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2020/04/29
[gmx-users] GROMACS TUTOR WANTED
Joel Subach
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2020/04/29
[gmx-users] about segmentation fault related with gmx trjconv
lazaro monteserin
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2020/04/29
Re: [gmx-users] POPC: Fatal error:
Justin Lemkul
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2020/04/29
Re: [gmx-users] Atom positions change between topology generation and NVT equilibration
Justin Lemkul
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2020/04/29
Re: [gmx-users] Invalid atomtype format
Justin Lemkul
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2020/04/29
Re: [gmx-users] Segmentation fault (core dumped) error during minimization
Justin Lemkul
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2020/04/29
Re: [gmx-users] [gmx users] Terminal amide hydrogens not included in H-bond analysis
Justin Lemkul
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2020/04/29
Re: [gmx-users] POPC: Fatal error:
shakira shukoor
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2020/04/29
[gmx-users] POPC: Fatal error:
Dutta, Kunal
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2020/04/29
Re: [gmx-users] Atom positions change between topology generation and NVT equilibration
Christian Blau
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2020/04/29
Re: [gmx-users] Atom positions change between topology generation and NVT equilibration
Max Winokan
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2020/04/29
[gmx-users] Atom positions change between topology generation and NVT equilibration
Max Winokan
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2020/04/29
[gmx-users] Atom positions change between topology generation and NVT mdrun
Max Winokan
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2020/04/28
Re: [gmx-users] Quick question: is TIP3P water model available in GROMOS54a7 force field?
Wei-Tse Hsu
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2020/04/28
[gmx-users] Invalid atomtype format
Sadaf Rani
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2020/04/28
Re: [gmx-users] debugging
Christian Blau
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2020/04/28
Re: [gmx-users] [gmx users] Terminal amide hydrogens not included in H-bond analysis
Sahil Lall
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2020/04/28
[gmx-users] debugging
Miro Astore
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2020/04/28
Re: [gmx-users] Segmentation fault (core dumped) error during minimization
Elham Taghikhani
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2020/04/27
[gmx-users] [gmx users] Terminal amide hydrogens not included in H-bond analysis
Neena Susan Eappen
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2020/04/27
Re: [gmx-users] Atom CA used in that entry is not found in the input file
Justin Lemkul
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2020/04/27
Re: [gmx-users] Quick question: is TIP3P water model available in GROMOS54a7 force field?
Justin Lemkul
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2020/04/27
Re: [gmx-users] Quick question: is TIP3P water model available in GROMOS54a7 force field?
shakira shukoor
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2020/04/27
[gmx-users] Quick question: is TIP3P water model available in GROMOS54a7 force field?
Wei-Tse Hsu
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2020/04/27
[gmx-users] lincs warning
Afsane Farhadi
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2020/04/27
Re: [gmx-users] lincs warning
Christian Blau
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2020/04/27
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Jonathan D. Halverson
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2020/04/27
[gmx-users] gmx sasa for protein-ligand complex(problem with command usage)
Archana Sonawani-Jagtap
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2020/04/27
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Magnus Lundborg
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2020/04/27
Re: [gmx-users] gromacs installation (2020&2019)
Netaly Khazanov
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2020/04/27
[gmx-users] multiple nodes
Neha Gandhi
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2020/04/26
Re: [gmx-users] Error No default Proper Dih. types
Paolo Costa
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2020/04/26
[gmx-users] about how to create covar.ndx for dihedral Principal Component Analysis
lazaro monteserin
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2020/04/26
[gmx-users] Atom CA used in that entry is not found in the input file
Daniel Burns
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2020/04/26
Re: [gmx-users] Error No default Proper Dih. types
Justin Lemkul
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2020/04/26
Re: [gmx-users] Error No default Proper Dih. types
Paolo Costa
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2020/04/26
Re: [gmx-users] Error No default Proper Dih. types
Justin Lemkul
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2020/04/26
[gmx-users] wham - Bootstraping
Alex
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2020/04/26
Re: [gmx-users] Error No default Proper Dih. types
Paolo Costa
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2020/04/26
Re: [gmx-users] Error No default Proper Dih. types
Justin Lemkul
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2020/04/26
[gmx-users] Error No default Proper Dih. types
Paolo Costa
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2020/04/26
Re: [gmx-users] gromacs installation (2020&2019)
lazaro monteserin
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2020/04/26
Re: [gmx-users] lincs warning
Yu Du
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2020/04/26
Re: [gmx-users] gromacs installation (2020&2019)
Yu Du
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2020/04/26
Re: [gmx-users] Fatal error pdb2gmx
Justin Lemkul
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2020/04/26
[gmx-users] Fatal error pdb2gmx
Paolo Costa
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2020/04/26
[gmx-users] gromacs installation (2020&2019)
Netaly Khazanov
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2020/04/25
[gmx-users] lincs warning
Afsane Farhadi
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2020/04/25
Re: [gmx-users] Why there is no phosphorous atom in the "DA5" residue in dna.rtp
Tingguang.S
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2020/04/25
Re: [gmx-users] Why there is no phosphorous atom in the "DA5" residue in dna.rtp
Justin Lemkul
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2020/04/25
[gmx-users] Why there is no phosphorous atom in the "DA5" residue in dna.rtp
Tingguang.S
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2020/04/24
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Alex
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2020/04/24
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Szilárd Páll
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2020/04/24
Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 192, Issue 89
Jun Zhou
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2020/04/24
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Szilárd Páll
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2020/04/24
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Szilárd Páll
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2020/04/24
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Alex
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2020/04/24
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Jonathan D. Halverson
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2020/04/24
[gmx-users] 回复: 回复: 回复: Problem with Potential Mean Force calculation
Rolly Ng
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2020/04/24
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Szilárd Páll
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2020/04/24
Re: [gmx-users] COMPEL question: Channel filter outside membrane, how to orient compartment boundaries
Kutzner, Carsten
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2020/04/24
Re: [gmx-users] Periodic boundary conditions during the simulation
Dallas Warren
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2020/04/23
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Alex
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2020/04/23
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Kevin Boyd
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2020/04/23
Re: [gmx-users] Regarding use of harmonic wall model
Shashank Ranjan Srivastava
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2020/04/23
[gmx-users] Periodic boundary conditions during the simulation
Mohamed Abdelaal
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2020/04/23
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Jonathan D. Halverson
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2020/04/23
Re: [gmx-users] GROMACS performance issues on POWER9/V100 node
Kevin Boyd
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2020/04/23
[gmx-users] COMPEL question: Channel filter outside membrane, how to orient compartment boundaries
Erik Henze
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2020/04/23
[gmx-users] Umbrella Sampling with 2 reaction coordinates
Ernesto Camparolla
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2020/04/23
Re: [gmx-users] about error running temperature equilibration
Justin Lemkul
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2020/04/23
[gmx-users] about error running temperature equilibration
lazaro monteserin
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2020/04/23
[gmx-users] GROMACS mdp file for doing a single point energy after acpype conversion
ABEL Stephane
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2020/04/23
[gmx-users] GROMACS performance issues on POWER9/V100 node
Jonathan D. Halverson
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2020/04/23
Re: [gmx-users] Problem C-H bonds of Benzene after minimization
Paolo Costa
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2020/04/23
Re: [gmx-users] Problem C-H bonds of Benzene after minimization
Justin Lemkul
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2020/04/23
[gmx-users] Problem C-H bonds of Benzene after minimization
Paolo Costa
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2020/04/23
Re: [gmx-users] GROMACS mdp file for doing a single point energy after acpype conversion
Justin Lemkul
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2020/04/23
Re: [gmx-users] 回复: 回复: Problem with Potential Mean Force calculation
Justin Lemkul
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2020/04/23
[gmx-users] GROMACS mdp file for doing a single point energy after acpype conversion
ABEL Stephane
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2020/04/23
[gmx-users] How to report bugs or issues?
Yu Du
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2020/04/22
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Magnus Lundborg
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2020/04/22
[gmx-users] How to report bugs or issues?
Subhamoy Mahajan
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2020/04/22
[gmx-users] 回复: 回复: Problem with Potential Mean Force calculation
Rolly Ng
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2020/04/21
Re: [gmx-users] Spec'ing for new machines (again!)
Alex
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2020/04/21
Re: [gmx-users] Spec'ing for new machines (again!)
Szilárd Páll
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2020/04/21
Re: [gmx-users] Disabling MKL
Szilárd Páll
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2020/04/21
[gmx-users] 回复: 回复: Problem with Potential Mean Force calculation
Rolly Ng
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2020/04/21
Re: [gmx-users] 回复: Problem with Potential Mean Force calculation
Quyen V. Vu
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2020/04/21
Re: [gmx-users] 回复: Problem with Potential Mean Force calculation
Justin Lemkul
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2020/04/21
[gmx-users] Dihedral Restraints
Jacek Artur Kozuch
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2020/04/21
[gmx-users] 回复: Problem with Potential Mean Force calculation
Rolly Ng
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2020/04/21
Re: [gmx-users] Artifact in pull-pbc-ref-prev-step-com
Alex
-
2020/04/21
Re: [gmx-users] Regarding use of harmonic wall model
Justin Lemkul
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2020/04/21
Re: [gmx-users] Regarding use of harmonic wall model
Shashank Ranjan Srivastava
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2020/04/21
Re: [gmx-users] Problem with Potential Mean Force calculation
Justin Lemkul
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2020/04/21
Re: [gmx-users] Appending crashed Replica Exchange Simulations: init_step/-replex is not equal for all subsystems
Johannes Hermann
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2020/04/20
[gmx-users] Problem with Potential Mean Force calculation
Rolly Ng