[gmx-users] Problem with Charges
jalemkul at vt.edu
Mon Nov 9 18:05:30 CET 2015
On 11/9/15 12:04 PM, faride badalkhani wrote:
> Dear all,
> I have parameterized a relatively large molecule (136 atom) with PRODRG
> server, and then I assigned charges and charge groups in a building bock
> style manner. I know that my system include a total +8 charge, but when I
> execute genbox command i receive the following note:
> System total charge: 0.000
> what should I do to overcome this problem?
What genbox reports means nothing. It can't calculate charge from coordinates.
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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