Coulomb-modifier with PME (straight cutoff)

User discussions
1

GROMACS version: 2019.6
GROMACS modification: No

Hello everyone,

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.

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Thanks and regards
Peter

2

Hi,
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.
Best regards
Alessandra

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