jalemkul at vt.edu
Thu Dec 5 16:40:00 CET 2013
On 12/5/13 10:28 AM, Steven Neumann wrote:
> I guess I need to write [ exclusions ] as TUB is composed of other
> energygrps. I have 2516 atoms, that would be difficult to write [
> exclusions ] manually, would you recommend any script? I am not programming
It's an easy loop. Every atom is excluded from all others. You just need to
take care to not write repetitive exclusions (i.e. an exclusion of 1 2 is the
same as 2 1), but that's simple to do.
Learning a simple scripting language is an essential skill; it will save you
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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