[gmx-users] Energy Minimization

[Mishelle Oña]

Positive values of potential energy and I am in vacuo.
Mishelle



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-------- Original message --------
From: Justin Lemkul <jalemkul at vt.edu>
Date: 11/03/2016 08:43 (GMT-05:00)
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Energy Minimization



On 11/2/16 9:40 PM, Mishelle Oña wrote:
> Hello
>
> I have a question about energy minimization tool. I am modelling a polymer and I use a force field I have developed. I have run a EM and got positive values. Can you help me with this?
>

Positive values for what?  Are you in vacuo or in solvent?

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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