GROMACS user forum


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About the GROMACS user forum category
0 140 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…

4 477 May 11, 2020
How to use the forum

1 37 October 28, 2020
The input for gmx lie?
0 31 June 9, 2020
Refcoord-scaling in umbrella sampling simulations
0 21 October 23, 2020
RTX 3090 vs RTX 3080//CPU-GPU ratio//best performance
8 90 October 5, 2020
Different wall time for the same simulation timescale
1 33 July 3, 2020
Gromacs as on-line (cloud) service
1 196 July 14, 2020
Fatal error with grompp
8 77 October 28, 2020
Incorrect Temperature and Density with User-Defined Potentials and PME Coulomb Interactions
0 27 June 1, 2020
QM/MM tutorial for binding free energies
0 31 September 15, 2020
QM/MM tutorial
2 69 June 26, 2020
Difference between density obtained from gmx energy & gmx densityusing
4 270 May 26, 2020
Infinite polar contribution to binding energy MM-PBSA
5 107 July 14, 2020
Phi and psi angles of first and last residue with gmx chi
0 13 June 8, 2020
Linking against libgromacs
2 31 July 17, 2020
Gmx insert-molecules for adding 4 kinds of different molecules
2 10 October 26, 2020
Virtual sites precisions in manual description
5 20 September 30, 2020
Getting forces within a distance cutoff of an index atom : gmx traj
1 48 July 10, 2020
Two walls set up
5 29 September 29, 2020
Fatal error: Unexpected cudaStreamQuery failure: unespecified launch failure
0 12 June 12, 2020
Removing of global motion after MD
2 42 May 13, 2020
Centers of masses
1 40 August 25, 2020
Downgrade hwloc
3 64 July 19, 2020
Difference between SPC/E and TIP4P
5 70 October 13, 2020
Where are restraints defined
9 152 May 17, 2020
Assign partial charges without pdb2gmx
1 23 May 30, 2020
There are no atom pairs for dispersion correction
6 30 October 21, 2020
Gmx trjcat -demux command causes fatal error: "Sorry, write_trxframe can not write unknown"
7 128 September 8, 2020
Setting spherical restraints
10 39 October 23, 2020