[gmx-users] Re: inconsistent energy drops

Justin Lemkul 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.
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

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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