On 11/3/16 10:11 AM, Mishelle Oña wrote:
Positive values of potential energy and I am in vacuo.
Your outcome is exactly what you should expect. Energies can be positive, and
almost always are when doing work in vacuo. The net negative energy in
condensed phase is driven by attractive solute-solvent and solvent-solvent
interactions, of which you have none in the gas phase.
-Justin
Mishelle
Sent from my Samsung device
-------- Original message --------
From: Justin Lemkul <jalem...@vt.edu>
Date: 11/03/2016 08:43 (GMT-05:00)
To: gmx-us...@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
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==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
==================================================
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