[gmx-users] Re: inconsistent energy drops
jalemkul at vt.edu
Thu Aug 1 03:15:30 CEST 2013
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
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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