[gmx-users] Re: Positive Potential Energy after equilibration

Justin A. Lemkul jalemkul at vt.edu
Wed Jun 13 11:39:19 CEST 2012

On 6/13/12 4:29 AM, Satish Kamath wrote:
> Dear Sir,
> I removed the H-H 1-4 interaction from pairs and this seems to have lowered
> the potential a lot to 10^2 from 9000 but is still positive. But is it a
> valid thing to do?

Haphazardly deleting energetic terms to produce a more desirable energy is a 
poor strategy for parameterization.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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