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 countless hours.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalem...@outerbanks.umaryland.edu | (410) 706-7441

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