Replica Exchange: Mdrun parameters

[alevilla]

Hi,
here a post that can be useful

Unable to run REMD simulation

GROMACS version: 2019.5 GROMACS modification: No Dear users, I am trying to run a REMD simulation, with the replica files in the working directory having names like testrun_1.tpr, testrun_2.tpr, etc. However, upon running the command below with SLURM architecture: mpirun gmx_mpi mdrun -s testrun_.tpr -v -deffnm testrun_ -replex 500 >> replex_1.log I get errors like: Error in user input: Invalid command-line options In command-line option -s File ‘testrun_.tpr’ (or ‘testrun_’) does not …

Best regards
Alessandra