GROMACS version: 2021
I am very interested in trying out the multiple time steping option of gmx2021. Unfortunatelly, I can’t really find any information on how to use it a part from the mdp param page which just explains the syntax. For example: Right now I am using the CHARMM-ff with 2fs and constrains on H-bonds and SETTLED waters. Should I just use the same timestep and calculate the long-range PME every 4 fs?
Thank you very much for your help!