[gmx-users] Group-based cutoff on non-bonded interactions with CHARMM22

Mark Abraham mark.j.abraham at gmail.com
Fri May 19 22:28:28 CEST 2017


Historically that was how things were done. Nobody thinks it is a good idea
any more. Use the Verlet scheme plus the recommendations for CHARMM
forcefields in GROMACS and you'll be fine - charge groups are removed


On Fri, 19 May 2017 18:44 Dawid das <addiw7 at googlemail.com> wrote:

> Dear  Gromacs Users,
> I am a bit confused whether I shouldn't use charge
> group-based cut-off for electrostatics when using CHARMM22.
> If I shouldn't use it, what is the purpose of specification of charge
> groups in
> original CHARMM files?
> Best wishes,
> Dawid
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