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

[Justin A. Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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