User discussions


Topic Replies Views Activity
How to use the forum

1 359 October 28, 2020
About the User discussions category
0 314 April 24, 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 1025 May 11, 2020
X2top creates non symmetric dihedrals for benzene (some C have 6 dihedrals, others 0)
1 4 July 25, 2021
Problems with freezegrps
mdp-parameters
0 1 July 25, 2021
How to define number of bounded water near N+ in Gromacs?
0 1 July 25, 2021
MD simulation of an oligomeric protein with 3 ligands - fatal error during addition of ions
0 3 July 24, 2021
Solvating protein and molecule in box creating overlap
1 14 July 24, 2021
Can't generate tpr file for calculating per residue free energy in g_mmpbsa
0 4 July 24, 2021
An error (possible bug) in the equation for updating velocity for stochastic dynamics
mdrun ,  user-guide ,  manual
0 8 July 23, 2021
RDF analysis of multiple proteins
analysis-tools
0 8 July 23, 2021
Pull code for umbrella sampling
umbrella-sampling
0 12 July 23, 2021
Gromacs compiles with CUDA 11.4
installation-error
1 45 July 23, 2021
Difference in Coulomb interaction energy for a two particle system with and without PBC and PME
mdp-parameters
3 18 July 23, 2021
Water evaporation
0 10 July 23, 2021
-ntmpi demands 1 on multi-threaded cpus
2 23 July 22, 2021
tMPI error on using mpd deform
1 23 July 22, 2021
Problem with RDF calculations
analysis-tools
0 10 July 20, 2021
Using external harmonic potential
2 17 July 22, 2021
Phase spacing in Umbrella sampling
analysis-tools ,  umbrella-sampling
1 12 July 22, 2021
Tabulated potentials+MPI
mdp-parameters ,  mdrun ,  mdrun-parallelization
0 5 July 22, 2021
Checkpoint files of different replicas correspond to different timesteps
mdrun
0 7 July 22, 2021
Getting raw data from gmx sham
0 6 July 22, 2021
RX 6800 (RX 6800 XT) or RTX 3080 (RTX 3090)?
5 139 July 22, 2021
Error with pdb2gmx when peptide is capped with N-terminal acetyl group
2 26 July 22, 2021
Potential energy and good parametrization - few questions
2 25 July 21, 2021
Simulation of BN
0 10 July 21, 2021
Average distance overtime
4 35 July 21, 2021
Amber19SB residue-specific cmap support
forcefield
0 4 July 21, 2021
Error "Undefined reference to _gfortran_xxx" occured while making
installation-error
0 13 July 21, 2021