[gmx-users] CHARMM36 for GMX
nedomacho at gmail.com
Wed Aug 2 20:38:19 CEST 2017
Huh. Most of my work has been with OPLS-AA, so I took that for granted.
Where would the actual charges be, then?
On Wed, Aug 2, 2017 at 12:32 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 8/2/17 2:18 PM, Alex wrote:
>> Hi all,
>> I am not entirely sure it's a question for the Gromacs community, as this
>> is regarding CHARMM36, but it appears that the original forcefield is
>> while I am confused by its Gromacs version.
>> Namely this: the MacKerell website distributes a Gromacs version of
>> CHARMM36 where ffnonbonded.itp has pretty much all default charges set to
>> zero. Is this called for??
>> I apologize in advance if this is a dumb or misdirected question, as I've
>> never worked with CHARMM before.
> Charges in ffnonbonded.itp are never used by any force field. It's
> nothing to do with CHARMM, just a relic of old GROMACS formats and likely a
> desire to catalog "default" charges for certain groups. But they serve no
> functional purpose.
> 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
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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