User discussions


Topic Replies Views Activity
How to use the forum

1 261 October 28, 2020
About the User discussions category
0 258 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…

4 787 May 11, 2020
Protein membrane system explosion
3 12 April 15, 2021
Deform by Gromacs to apply shear rate
0 3 April 14, 2021
Gromacs 2021.1 fails on make check on test/freeenergy/transformAtoB
installation-error
0 3 April 14, 2021
Error in installation of gromacs (thread-MPI)
installation-error
1 4 April 14, 2021
Creating index for diferent timestep
1 6 April 14, 2021
Include 9AZR force field residue for ATB automatically generated pdb file
pdb2gmx ,  forcefield
14 38 April 14, 2021
1. How to generate ligand(hetero group) .gro file .itp file and .prm file for Amber and OPLS force
forcefield
8 18 April 14, 2021
Using gmx cluster after gmx trjconv
7 39 April 14, 2021
2.5 fs integration time step
mdp-parameters
1 38 April 14, 2021
Rtp file and gro file
mdrun ,  forcefield
2 22 April 14, 2021
.str validation
1 8 April 14, 2021
Lambdas in FEP calculations
mdp-parameters
2 18 April 14, 2021
Is it possible in GROMACS to save checkpoint file every specific step?
1 16 April 14, 2021
G_mmpbsa using GROMACS
2 45 April 14, 2021
Shake algorithm not converging
4 50 April 14, 2021
RHEL7 build / installation
0 3 April 13, 2021
Simulating a simple liquid with GROMACS
grompp
5 24 April 13, 2021
Parameterising a Morse potential
1 9 April 13, 2021
Gromacs MD
mdrun
4 29 April 13, 2021
Gmx mdrun -deffnm md_0_1 -nb gpu ** GPU command line error
17 946 November 2, 2020
Contact map for interaction of 2 proteins
8 44 April 13, 2021
Not able to see any acceleration when using two nodes
mdrun
0 9 April 13, 2021
Speed Comparision against Maestro
mdrun ,  mdrun-performance
11 121 April 12, 2021
Reducing EDR file output
analysis-tools ,  mdrun
4 17 April 12, 2021
Domain Decomposition issue upgrading from v2016.2 to v2021.1
mdrun
1 9 April 12, 2021
What is the good version of [DSSP tool] to be used by 'gmx do_dssp'?
2 14 April 12, 2021
1GPU vs 4 GPU per single node; performance
mdrun
0 17 April 12, 2021