GROMACS version: 2019.6
GROMACS modification: No
Is it necessary to use
coulomb-modifier with straight cutoff
coulombtype = pme. Based on these two (1,2)
mdp scripts, I am considering the following electrostatics parameters:
coulombtype = PME
coulomb-modifier = Potential-shift-verlet
rcoulomb = 1.1
epsilon-r = 2.5 ; with polarizable water
However, I am not able to decide if the
coulomb-modifier is necessary with straight cutoff PME electrostatics. Please share your feedback regarding these parameters as feasible.
Thanks and regards
the electrostatic setting depends to the setting used during the parameterization of the force field. I understood that you use MARTINI, my suggestion is to ask to MARTINI developer to know which the appropriate setting.