User discussions


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How to use the forum

1 716 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 1854 May 11, 2020
About the User discussions category
0 475 April 24, 2020
Asymmetric membranes and PMF
2 47 August 16, 2022
How can I find the center of mass of a lipid bilayer?
mdp-parameters ,  mdrun ,  analysis-tools ,  simulation-setup
0 5 August 16, 2022
Gromacs Gold Surface restraints/freezegrps
mdp-parameters
1 12 August 16, 2022
Extending simulations
2 19 August 16, 2022
Gmx WHAM warning, no data points read from file pullf.xvg
analysis-tools
1 258 August 16, 2022
Make Generates Error
8 97 August 16, 2022
Extracting energies of different groups
2 9 August 16, 2022
Warning druing energy minimization
0 9 August 16, 2022
Confusing and possibly incomplete update on gpu error message in gmx2022.2
3 29 August 16, 2022
Abbreviation for GROMACS
1 12 August 16, 2022
Error: No default Proper Dih. types
grompp
1 14 August 16, 2022
Running Protein simulation with multiple ligands
7 53 August 16, 2022
GROMACS quotes appearing in data
1 12 August 16, 2022
How to determine compressibility?
4 569 August 16, 2022
Minimization With Constraint of 0.5kcal/mol.A^2
0 9 August 15, 2022
Creating topology for ligand
2 36 August 15, 2022
New residue top
pdb2gmx ,  forcefield ,  simulation-setup
22 138 August 15, 2022
GPU acceleration on Mac M1 mini
20 372 August 15, 2022
Free energy calculations using organometallics
0 9 August 15, 2022
Gmx stopped unexpectedly - error in gmx mdrun
mdrun
0 10 August 15, 2022
Is it possible to use umbrella sampling to simulate the complex membrane model?
4 69 August 15, 2022
Help on how to solve "atom N not found in building block 1ADE while combining tdb and rtp"
pdb2gmx ,  forcefield
7 750 August 15, 2022
Linear chain vs blob
0 15 August 15, 2022
Triple bond oscillation
1 17 August 14, 2022
Membrane Protein system_inflate.gro error generation for an oligomer maybe an inflategro.pl problem?
19 79 August 14, 2022
Speeding up pdb2gmx to create top file
1 20 August 13, 2022
Perturbed non-bonded pair interaction beyond the pair list cutoff
mdp-parameters
8 45 August 13, 2022