User discussions


Topic Replies Views Activity
How to use the forum

1 285 October 28, 2020
About the User discussions category
0 285 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…

4 844 May 11, 2020
Why ssdump.dat file obtained from gmx do_dssp has one missing residue?
0 2 May 17, 2021
Failing testes in Gromacs 2020.6 and 2021.2 with Ryzen9 5950X
installation-error
3 14 May 17, 2021
Question about Dispersion Correction
11 256 May 17, 2021
Efficiency low
9 45 May 17, 2021
Gmx tune_pme, bench.log file not found
mdrun
2 14 May 17, 2021
How to calculate the vibration of molecules in GMX？
analysis-tools
0 4 May 17, 2021
Charmm36 does not recognize CU atom
pdb2gmx ,  forcefield ,  mdrun
5 46 May 17, 2021
Covalent binding in GROMACS
2 30 May 17, 2021
Gromacs on Ice Lake
1 10 May 17, 2021
Index file generation
1 6 May 17, 2021
How to predict low temperature structure of ionic liquids using MD simulation?
forcefield ,  mdp-parameters ,  mdrun ,  simulation-setup
3 28 May 17, 2021
Atom OXT in residue DG 1 was not found in rtp entry DG5 with 31 atoms while sorting atoms
12 147 May 17, 2021
Adding new residue to forcefield
3 32 May 17, 2021
Problem with Freezing the Graphene sheets
1 6 May 17, 2021
Minimization in vacuum without PBC
energy-minization
9 1015 May 17, 2021
Gmx-energy
0 4 May 16, 2021
Energy minimization works with steepest descent but not conjugate gradient
mdrun ,  energy-minization
0 5 May 15, 2021
Blowups with de novo peptides
mdp-parameters ,  mdrun ,  energy-minization
0 8 May 15, 2021
Gromacs installation patched with plumed
installation-error
2 30 May 15, 2021
Choice of thermostat during MD for cavity
0 15 May 15, 2021
Free energy calculations, Langevin dynamics
2 28 May 15, 2021
Gmx energy
2 25 May 15, 2021
Compilation error : Target "cmTC_3823b" requires the language dialect "CXX17"
installation-error
0 7 May 14, 2021
Why make_ndx gives duplicates groups? ionic distance analysis
2 14 May 14, 2021
Md-vv not working with parrinello-Rahman barostat when using pulling options
mdp-parameters ,  mdrun
7 45 May 14, 2021
Visco.xvg and evisco.xvg
2 31 May 14, 2021
Getting fatal error for hetero atom
4 27 May 14, 2021