[gmx-users] energy minimization problem

Ming Tang m21.tang at qut.edu.au
Fri May 15 03:48:03 CEST 2015

Dear Justin,

I saw it in the terminal. 

Potential Energy  = -6.3682131e+05
Maximum force     =  1.8876091e+02 on atom 1147
Norm of force     =  3.1155257e+00

But, how can I further minimize my protein?

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se [mailto:gromacs.org_gmx-users-bounces at maillist.sys.kth.se] On Behalf Of Justin Lemkul
Sent: Friday, 15 May 2015 11:35 AM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] energy minimization problem

On 5/14/15 8:50 PM, Ming Tang wrote:
> Dear Justin,
> could you please tell me how to get the maximum force of an exact atom? I tried g_traj -of, but did not get any force data.

It's printed at the end of the .log file from EM ("Maximum force = XXX on atom YYY").



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 http://mackerell.umaryland.edu/~jalemkul

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.

More information about the gromacs.org_gmx-users mailing list