On 7/31/13 4:45 PM, Brad Van Oosten wrote:
looking at the first 2 peaks, they are created from single outlying points in
the trajectory. Visually, I can see no discernible difference between it and
the frame before/after with the higher energy.
To find the source, you'll probably have to further decompose the energy terms
using energygrps. Hard to say whether anything is wrong without first figuring
out the (potentially) problematic term. It remains entirely possible that what
you're seeing is entirely normal, you just have to line up behavior with
observation.
-Justin
--
==================================================
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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