[gmx-users] short range electrostatic cutoff

Mark Abraham mark.j.abraham at gmail.com
Fri Nov 3 01:14:30 CET 2017


No, there's nothing specific for that, other than user-tabulated
interactions (currently only in the group scheme). But this wouldn't help
you exclude the case of atoms coinciding. IIRC the Verlet short-ranged
kernels have some slightly inefficient code that guards against that, but
that wouldn't help you (yet).


On Thu, Nov 2, 2017 at 9:21 PM Adam Rettig <ar896 at cornell.edu> wrote:

> Hi all,
> I'm trying to find a way to prevent infinite attractive forces between
> oppositely charged particles in my system using a purely coulombic
> potential (without using a LJ potential). Does gromacs provide a way to
> cutoff coulomb potential at short range, i.e. below a certain radius, the
> coulombic potential stays constant instead of decreasing to negative
> infinity? I can't seem to find any options that would do this.
> Thanks,
> Adam
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