How to run a Hamiltonian Replica Exchange Molecular Dynamics in the Gromacs patched with plumed?

Dear all, I'm trying to employ replica-exchange with solute tempering 2 (REST2) in a system, but I have performance issues in the calculations. I'm using openmpi-3.0.0 and gromacs 2019.4 patched...

30 September 2020 3,153 1 View