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 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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