[gmx-users] Energy Minimization

Mishelle Oña samimishu at hotmail.com
Thu Nov 3 15:11:23 CET 2016

Positive values of potential energy and I am in vacuo.

Sent from my Samsung device

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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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

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