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