gromacs.org_gmx-users
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[gmx-users] Coarse-grained MD
Shan Jayasinghe
[gmx-users] Fatal error: no domain decomposition
Patricia Saenz Méndez
Re: [gmx-users] Fatal error: no domain decomposition
Justin Lemkul
Re: [gmx-users] Fatal error: no domain decomposition
Patricia Saenz Méndez
[gmx-users] Calculation for PMF, Wham error
Rabeta Yeasmin
Re: [gmx-users] Calculation for PMF, Wham error
Justin Lemkul
[gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Du, Yu
Re: [gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Justin Lemkul
Re: [gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Du, Yu
Re: [gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Du, Yu
Re: [gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Billy Williams-Noonan
Re: [gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Du, Yu
Re: [gmx-users] Hydrogens of ATB ligand show obvious vibration under all-bonds contraints?
Billy Williams-Noonan
[gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Artem Shekhovtsov
Re: [gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Szilárd Páll
Re: [gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Szilárd Páll
Re: [gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Artem Shekhovtsov
Re: [gmx-users] Fatal Error when launching gromacs 2019.2 on GPU.
Szilárd Páll
[gmx-users] Question about default auto setting of mdrun -pin
Kutzner, Carsten
[gmx-users] Question about default auto setting of mdrun -pin
aeszter
Re: [gmx-users] Question about default auto setting of mdrun -pin
Szilárd Páll
Re: [gmx-users] Question about default auto setting of mdrun -pin
aeszter
[gmx-users] distance analysis error
Mario Andres Rodriguez Pineda
Re: [gmx-users] distance analysis error
Dallas Warren
Re: [gmx-users] distance analysis error
Mario Andres Rodriguez Pineda
[gmx-users] Normal Mode Analysis
Adip Jhaveri
Re: [gmx-users] Normal Mode Analysis
David van der Spoel
Re: [gmx-users] Normal Mode Analysis
Adip Jhaveri
[gmx-users] Normal mode analysis
Katrien Clerx
Re: [gmx-users] Normal mode analysis
Smith, Micholas D.
Re: [gmx-users] Normal mode analysis
Katrien Clerx
Re: [gmx-users] Normal mode analysis
Smith, Micholas D.
Re: [gmx-users] Normal mode analysis
Katrien Clerx
Re: [gmx-users] Normal mode analysis
Smith, Micholas D.
[gmx-users] shift in trajectory
Amin Rouy
Re: [gmx-users] shift in trajectory
Patel, Lara Anne
Re: [gmx-users] shift in trajectory
Justin Lemkul
Re: [gmx-users] shift in trajectory
Patel, Lara Anne
Re: [gmx-users] shift in trajectory
Justin Lemkul
Re: [gmx-users] shift in trajectory
Amin Rouy
Re: [gmx-users] shift in trajectory
Justin Lemkul
Re: [gmx-users] shift in trajectory
Amin Rouy
Re: [gmx-users] shift in trajectory
Justin Lemkul
Re: [gmx-users] shift in trajectory
Amin Rouy
Re: [gmx-users] shift in trajectory
Justin Lemkul
[gmx-users] Implementing Hamiltonian replica exchange simulations
Searle Duay
Re: [gmx-users] Implementing Hamiltonian replica exchange simulations
Justin Lemkul
Re: [gmx-users] Implementing Hamiltonian replica exchange simulations
Searle Duay
Re: [gmx-users] Implementing Hamiltonian replica exchange simulations
Matthew Fisher
Re: [gmx-users] Implementing Hamiltonian replica exchange simulations
Searle Duay
Re: [gmx-users] Implementing Hamiltonian replica exchange simulations
Michael Shirts
[gmx-users] Question about gmx_wham
Alexander Phillips
Re: [gmx-users] Question about gmx_wham
John Whittaker
Re: [gmx-users] Question about gmx_wham
Alexander Phillips
[gmx-users] Concentration gradient across bilayer
Yogesh Sharma
Re: [gmx-users] Concentration gradient across bilayer
Nikhil Maroli
[gmx-users] Error in cgenff
Suprim Tha
Re: [gmx-users] Error in cgenff
Justin Lemkul
[gmx-users] simulating glass materials using GROMACS
Alex Mathew
Re: [gmx-users] simulating glass materials using GROMACS
paul buscemi
[gmx-users] Solid surface simulation and PBC issues
Samuel Asante Afari
Re: [gmx-users] Solid surface simulation and PBC issues
Benson Muite
[gmx-users] Gromacs tutorial
Suprim Tha
Re: [gmx-users] Gromacs tutorial
Justin Lemkul
Re: [gmx-users] Gromacs tutorial
Nidhi singh
Re: [gmx-users] Gromacs tutorial
Suprim Tha
Re: [gmx-users] Gromacs tutorial
Justin Lemkul
Re: [gmx-users] Gromacs tutorial
Suprim Tha
Re: [gmx-users] Gromacs tutorial
Suprim Tha
Re: [gmx-users] Gromacs tutorial
Suprim Tha
Re: [gmx-users] Gromacs tutorial
Justin Lemkul
[gmx-users] Help with a failing test - gromacs 2019.4 - Test 42
Raymond Arter
Re: [gmx-users] Help with a failing test - gromacs 2019.4 - Test 42
Szilárd Páll
Re: [gmx-users] Help with a failing test - gromacs 2019.4 - Test 42
Raymond Arter
[gmx-users] Help with pull code for umbrella pulling
Slabbert, B, Mr [bslabb...@sun.ac.za]
[gmx-users] Error running gromacs tutorial
Suprim Tha
Re: [gmx-users] Error running gromacs tutorial
antonia vyrkou
Re: [gmx-users] Error running gromacs tutorial
wangyue2...@lzu.edu.cn
Re: [gmx-users] Error running gromacs tutorial
Suprim Tha
[gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Jorden Cabal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Jorden Cabal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Jorden Cabal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
ISHRAT JAHAN
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Justin Lemkul
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Jorden Cabal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Jorden Cabal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Justin Lemkul
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Amit Jaiswal
Re: [gmx-users] Reg: Zinc ion gets displaced during Protein-Zn-Ligand simulation
Justin Lemkul
[gmx-users] cpt file
Alex
Re: [gmx-users] cpt file
Justin Lemkul
[gmx-users] "Re: Shape of the aggregate (Dallas Warren)"
Aishwarya Dhar
Re: [gmx-users] "Re: Shape of the aggregate (Dallas Warren)"
Aishwarya Dhar
Re: [gmx-users] "Re: Shape of the aggregate (Dallas Warren)"
Dallas Warren
[gmx-users] how to cluster protein conformations obtained from different trajectories?
rajat punia
Re: [gmx-users] how to cluster protein conformations obtained from different trajectories?
Justin Lemkul
Re: [gmx-users] how to cluster protein conformations obtained from different trajectories?
rajat punia
[gmx-users] INFLATEGRO SHRINKING SCRIPT ERROR
Yogesh Sharma
[gmx-users] ERROR :: Atomtype LC3 not found : KALP-15 in water tutorial
Seketoulie Keretsu
Re: [gmx-users] ERROR :: Atomtype LC3 not found : KALP-15 in water tutorial
Justin Lemkul
[gmx-users] Protein ligand simulation topology
DEEPANSHU SINGLA
Re: [gmx-users] Protein ligand simulation topology
Justin Lemkul
[gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Lyudmyla Dorosh
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Paul bauer
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Lyudmyla Dorosh
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Rajib Biswas
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Quin K
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Lyudmyla Dorosh
Re: [gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers
Schulz, Roland
[gmx-users] Shape of the aggregate
Aishwarya Dhar
Re: [gmx-users] Shape of the aggregate
Dallas Warren
[gmx-users] Implicit Solvent and Box Size
张 卓
Re: [gmx-users] Implicit Solvent and Box Size
Paul bauer
[gmx-users] Implicit Solvent and Box Size
张 卓
Re: [gmx-users] Implicit Solvent and Box Size
zhangzhu...@hotmail.com
Re: [gmx-users] Implicit Solvent and Box Size
Justin Lemkul
Re: [gmx-users] Implicit Solvent and Box Size
zhangzhu...@hotmail.com
[gmx-users] 回复: Re: Implicit Solvent and Box Size
张 卓
Re: [gmx-users] 回复: Re: Implicit Solvent and Box Size
Justin Lemkul
[gmx-users] 回复: 回复: Re: Implicit Solvent and Box Size
Zhang Zhuo
Re: [gmx-users] �ظ�: �ظ�: Re: Implicit Solvent and Box Size
John Whittaker
Re: [gmx-users] Gromacs2019 + Gaussian09 QMMM (nikol...@spbau.ru)
Groenhof, Gerrit
[gmx-users] Solvation of protein on membrane surface
Olga Press
Re: [gmx-users] Solvation of protein on membrane surface
Justin Lemkul
Re: [gmx-users] Solvation of protein on membrane surface
Olga Press
Re: [gmx-users] Solvation of protein on membrane surface
Justin Lemkul
Re: [gmx-users] Solvation of protein on membrane surface
Olga Press
[gmx-users] Solvation of protein on membrane surface .JPG
Olga Press (via Google Drive)
Re: [gmx-users] Solvation of protein on membrane surface .JPG
Dallas Warren
[gmx-users] [Performance] poor performance with NV V100
Jimmy Chen
Re: [gmx-users] [Performance] poor performance with NV V100
Szilárd Páll
Re: [gmx-users] [Performance] poor performance with NV V100
Szilárd Páll
[gmx-users] How to perform a lipid bilayer MD simulation in Gromacs with mechanical stress?
laura pulido
[gmx-users] Solvation free energy and standard states
Wang Ruixing
[gmx-users] Pro-Lig Error
Iman Katouzian
Re: [gmx-users] Pro-Lig Error
Najamuddin Memon
[gmx-users] water deletor script error
Ayesha Fatima
Re: [gmx-users] water deletor script error
Justin Lemkul
[gmx-users] Cellulose topology file
Iman Katouzian
[gmx-users] Cellulose topology file
Iman Katouzian
Re: [gmx-users] Cellulose topology file
Justin Lemkul
[gmx-users] warnings about tip3
Ayesha Fatima
Re: [gmx-users] warnings about tip3
Justin Lemkul
[gmx-users] RMSD analysis of protein-ligand complex
Quin K
Re: [gmx-users] RMSD analysis of protein-ligand complex
Justin Lemkul
Re: [gmx-users] RMSD analysis of protein-ligand complex
Quin K
Re: [gmx-users] RMSD analysis of protein-ligand complex
Justin Lemkul
Re: [gmx-users] RMSD analysis of protein-ligand complex
Quin K
Re: [gmx-users] RMSD analysis of protein-ligand complex
Justin Lemkul
Re: [gmx-users] RMSD analysis of protein-ligand complex
Quin K
Re: [gmx-users] RMSD analysis of protein-ligand complex
Justin Lemkul
Re: [gmx-users] RMSD analysis of protein-ligand complex
Quin K
Re: [gmx-users] RMSD analysis of protein-ligand complex
Justin Lemkul
Re: [gmx-users] RMSD analysis of protein-ligand complex
Quin K
Re: [gmx-users] RMSD analysis of protein-ligand complex
Justin Lemkul
Re: [gmx-users] RMSD analysis of protein-ligand complex
Quin K
[gmx-users] increase number of lipids in 128popc.pdb
Yogesh Sharma
Re: [gmx-users] increase number of lipids in 128popc.pdb
Justin Lemkul
[gmx-users] cut in gmx clustsize
Alex
[gmx-users] Fwd: cut in gmx clustsize
Alex
[gmx-users] Hydrogen Bond analysis
Pandya, Akash
Re: [gmx-users] Hydrogen Bond analysis
Justin Lemkul
[gmx-users] Reg: Your suggestions for Gromacs simulation using a cofactor and a Zn ion together
Amit Jaiswal
Re: [gmx-users] Reg: Your suggestions for Gromacs simulation using a cofactor and a Zn ion together
Justin Lemkul
[gmx-users] GROMACS 2018.8 patch release available
Paul bauer
[gmx-users] GROMACS Energy groups
Adip Jhaveri
Re: [gmx-users] GROMACS Energy groups
Justin Lemkul
Re: [gmx-users] Adding a new residue and Duplicate atom index () in angles error
Mijiddorj B
Re: [gmx-users] Adding a new residue and Duplicate atom index () in angles error
Justin Lemkul
[gmx-users] Unable to run gmx_mpi genion non-interactively
Sarah Lucas
Re: [gmx-users] Unable to run gmx_mpi genion non-interactively
Chenyu Liu
Re: [gmx-users] Unable to run gmx_mpi genion non-interactively
Justin Lemkul
[gmx-users] Understanding the gmx dipoles and gmx dielectric GROMACS functionality
Patel, Lara Anne
[gmx-users] Understanding the gmx dipoles and gmx dielectric GROMACS functionality
Patel, Lara Anne
[gmx-users] Adding a new residue and Duplicate atom index () in angles error
Mijiddorj B
Re: [gmx-users] Adding a new residue and Duplicate atom index () in angles error
Justin Lemkul
[gmx-users] charmm36M generated topology conversion to GROMOS54A7 ff
Yogesh Sharma
Re: [gmx-users] charmm36M generated topology conversion to GROMOS54A7 ff
Justin Lemkul
[gmx-users] Simulation of membrane associated protein
Olga Press
Re: [gmx-users] Simulation of membrane associated protein
Justin Lemkul
Re: [gmx-users] Simulation of membrane associated protein
Olga Press
Re: [gmx-users] Simulation of membrane associated protein
Justin Lemkul
Re: [gmx-users] Simulation of membrane associated protein
Olga Press
[gmx-users] Extracting trajectory
anupama sharma
Re: [gmx-users] Extracting trajectory
Jorden Cabal
[gmx-users] how to calculate average structure
mmousivand93
[gmx-users] how to calculate average structure
mmousivand93
Re: [gmx-users] how to calculate average structure
Subhomoi Borkotoky
Re: [gmx-users] how to calculate average structure
mmousivand93
Re: [gmx-users] how to calculate average structure
Subhomoi Borkotoky
[gmx-users] GROMACS 2019.4 patch release available
Paul bauer
[gmx-users] extracting trajectory using trjconv
Hadi Rahmaninejad
Re: [gmx-users] extracting trajectory using trjconv
Chenyu Liu
Re: [gmx-users] extracting trajectory using trjconv
Chenyu Liu
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