[gmx-users] Energy Minimization
jalemkul at vt.edu
Fri Nov 4 12:50:41 CET 2016
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.
> 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:
>> 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
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-request at gromacs.org.
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
More information about the gromacs.org_gmx-users