User discussions


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How to use the forum

1 764 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 1987 May 11, 2020
About the User discussions category
0 495 April 24, 2020
RMSF Analysis of Protein & Ligand MD Simulation
8 18 September 30, 2022
Gromacs 2022 fiase after updating Ubuntu to 22.04
installation-error
1 29 September 30, 2022
GPU acceleration on Mac M1 mini
34 503 September 30, 2022
Cmake error when trying to build GROMACS version 2022.3 on WSL Ubuntu
installation-error
2 18 September 30, 2022
Properly including bromide in GROMOS96 54a7
forcefield
2 37 September 30, 2022
Error in minimization step
mdp-parameters
1 13 September 30, 2022
How can I generate the correct peptide conformation of insulin peptide during topolgy creation?
2 14 September 30, 2022
AMBER force field for copper ions
0 8 September 30, 2022
Adding ion to a force field
1 11 September 30, 2022
Installation of gromacs 2018.1
installation-error ,  cmake-error
2 26 September 30, 2022
System blowing up in decoupled ligand (in protein complex) simulation for ABFE calculations
mdrun ,  mdrun-crash ,  free-energy
7 22 September 30, 2022
Too much time on PME mesh
mdrun ,  simulation-setup
3 20 September 29, 2022
Structure Factor
forcefield ,  mdrun ,  analysis-tools
1 15 September 29, 2022
Gromacs Gro file format problem
1 19 September 29, 2022
Gibbs free energy landscape
1 19 September 29, 2022
Fatal Error: atom X in multiple T-coupling groups
mdp-parameters
3 17 September 29, 2022
Umbrella sampling grompp.cpp error
grompp ,  umbrella-sampling
2 17 September 29, 2022
RDF and PBC corrections
analysis-tools ,  gmx-trjconv
2 25 September 28, 2022
How to solve no default proper dih. types
2 19 September 28, 2022
Umbrella sampling: different harmonic spring constant along reaction coordinate?
7 367 September 28, 2022
How to control the thickness of lipid bilayer
mdrun ,  simulation-setup
1 21 September 28, 2022
AWH Sampling across periodic boundaries
mdp-parameters ,  awh
3 23 September 28, 2022
RMSD Calculation of Protein (have 2 chains-heterodimer)
mdrun ,  analysis-tools
1 9 September 28, 2022
Introducing New atom to the Gromacs forcefield
pdb2gmx ,  forcefield ,  mdp-parameters ,  mdrun ,  simulation-setup
2 39 September 28, 2022
Preventing Gromacs from wrapping the trajectory
mdp-parameters ,  mdrun ,  simulation-setup
4 21 September 28, 2022
Cannot build Gromacs due to Cmake complaining about the compiler
cmake-error
3 20 September 27, 2022
Error with gmx mdrun -deffnm md_0_10 -v -nb gpu
mdrun
6 64 September 27, 2022