GROMACS user forum


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About the GROMACS user forum category
0 163 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. GROMACS user forum. Discussion forum for installation and usage of GROMA…

4 519 May 11, 2020
How to use the forum

1 98 October 28, 2020
What is Performance and Call Count in log file
2 21 November 20, 2020
Pressure is not going to 1 bar
3 81 June 20, 2020
Different wall time for the same simulation timescale
1 45 July 3, 2020
Atom index Out of bounds
8 119 August 12, 2020
Incorrect description of amber14SB
1 5 November 25, 2020
Enforced rotation of domain
11 111 August 31, 2020
Virtual sites precisions in manual description
5 28 September 30, 2020
Linking against libgromacs
2 40 July 17, 2020
Using gmx trjconv -dt for a simulation with multiple parts
4 289 May 18, 2020
Anisotropic pressure coupling for shear simulation
0 13 November 21, 2020
GROMACS with GPU installation on WSL2
0 57 September 2, 2020
GPU error during installation of Gromacs 2020.3
14 877 November 4, 2020
Checkpoint file corrupted, but calculation ends normally
0 2 November 25, 2020
Continuing from extended simulation fails to find output files
0 29 November 13, 2020
Assign partial charges without pdb2gmx
1 33 May 30, 2020
Warning Atom Type Previously Defined Inquiry?
2 27 August 27, 2020
Gmx_mpi GPU and HPC clusters
7 78 November 9, 2020
How to calculate lipid SCD with gmx order?
1 16 November 22, 2020
Nvt.mdp unknown warning(Lincs warning)
7 40 November 23, 2020
Restaring simulation in gromacs
1 22 November 15, 2020
How to create topology for a ligand
1 97 June 15, 2020
Downgrade hwloc
3 93 July 19, 2020
Inconsistent shifts
1 85 September 4, 2020
Multiple pbc options for gmx trjconv?
1 129 May 13, 2020
Pulling a group out of a membrane complex
3 16 November 6, 2020
Install NetworkX package, version 1.11
7 38 November 23, 2020
Gromacs-2020.x not able to detect AMD "Milan" proc
0 3 November 25, 2020