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

[Dawid das]

Hi Mark,

Thank you. Actually I want to do some QM/MM calculations with CHARMM22 for
MM part
but not using GROMACS and not all things that are implemented in GROMACS
are available in my
QM/MM package. Nevertheless, I still want to gather as much data as
possible.

Best wishes,
Dawid

2017-05-19 22:28 GMT+02:00 Mark Abraham <mark.j.abraham at gmail.com>:

> Hi,
>
> 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
> perforce.
>
> Mark
>
> 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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