I want to perform the last step of Molecular Dynamic Simulation (MDS) with different.mdp parameters by gromacs 5.1.4. Do I have to change all post-steps parameters, including EM and Equilibration as well and restart them?
Thank you dear Martin. I have already read that. It said how to achieve a checkpoint while MDS is crashed. I want to perform MDS with long mdrun yet not at the first step.
Energy minimization is not that important. However, if you change cut-offs it is better to perform a short equilibration simulation. But if you change thermostat, you do not need to do so. It all depend what you going to change in mdp file.