[gmx-users] Group-based cutoff on non-bonded interactions with CHARMM22
jalemkul at vt.edu
Sun May 21 00:30:27 CEST 2017
On 5/20/17 8:28 AM, Dawid das wrote:
> 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
CHARMM force fields do not use multi-atom charge groups. Each atom is its own
group, so the neighbor searching is really always atom-based. So while the
group and Verlet cutoff schemes are obviously not the same algorithms, with
respect to the removal of charge groups, they are the same.
> Best wishes,
> 2017-05-19 22:28 GMT+02:00 Mark Abraham <mark.j.abraham at gmail.com>:
>> 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,
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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