User discussions


Topic Replies Views Activity
How to use the forum

1 426 October 28, 2020
Welcome to GROMACS forum

Here you ask and answer questions on GROMACS , a free and open-source software suite for high-performance molecular dynamics and output analysis. User discussions. Discussion forum for installation and usage of GROMAC…

4 1206 May 11, 2020
About the User discussions category
0 358 April 24, 2020
How to insert systematically an specific number of molecules of solvent in periodic box with solute?
0 2 October 22, 2021
Energy minimization Tip4p/2005 water
forcefield ,  mdp-parameters ,  mdrun ,  simulation-setup
0 3 October 22, 2021
Pulling a ligand out of the active site of a protein for PMF analysis
pull-code
3 54 October 22, 2021
How to validate calculation results?
analysis-tools
0 7 October 22, 2021
GpuUtilsUnitTests (Failed)
0 5 October 22, 2021
Build error : Gromacs 2021.3 with gcc 9.4
installation-error
0 4 October 22, 2021
Zero OPLS Lennard-Jones parameters for H atoms and overlapping atoms
forcefield
2 19 October 21, 2021
Freeze group issue
3 14 October 21, 2021
Gmx angle parses vertex through increasing order of residue id
0 5 October 21, 2021
GMX angle dihedral increase output precision
4 19 October 21, 2021
Gmx density - error in electrons.dat - measuring electron membrane density
0 3 October 21, 2021
Water box replication
4 36 October 21, 2021
Tabulated potentials
0 9 October 21, 2021
Desalination simulation
1 25 October 21, 2021
PULL CODE: applying force
0 12 October 21, 2021
Replica exchange using for loop
0 7 October 21, 2021
GROMOS53A6 force field parameter preparation for ligands
2 12 October 21, 2021
q4md-CD force field
2 8 October 21, 2021
CHARMM36 to GROMACS porting
forcefield
5 82 October 21, 2021
[ atomtypes ] atom naming
forcefield
4 33 October 21, 2021
Free energy landscape calculation using gmx sham module
mdrun ,  analysis-tools ,  free-energy
0 11 October 20, 2021
Is accelerate going to be removed in 2022 release?
2 57 October 20, 2021
Problem with files being written and read by different versions of GROMACS
2 26 October 20, 2021
New blog post on maximizing GROMACS throughput on GPUs
gpu ,  mdrun-performance
0 59 October 11, 2021
Non equilibrium alchemical transformations - Creation - couple-intramol=no
free-energy
0 6 October 20, 2021
FRET studies
analysis-tools
0 7 October 20, 2021
Pressurized fluid flow
12 34 October 19, 2021