[gmx-users] g_enermat: group.dat file
jalemkul at vt.edu
Tue Feb 11 16:13:48 CET 2014
On 2/11/14, 10:09 AM, shivangi nangia wrote:
> I found the following posts in the forum related to g_enemat problems:
> (A) year 2001 post: http://gromacs.5086.x6.nabble.com/using-g-enemat-td4391042.html
> (B) year 2013 post:
> In this post, Justin mentions "I think g_enemat is buggy. People post the same
> issue or slight variants of it
> all the time. My version 4.6 installation fares even worse, as group names
> aren't even recognized (set to 'null' for everything).
> You can get interaction energies over time using g_energy, but I don't think
> g_enemat currently functions properly.
> -Justin "
> (C) There is another 2013 post:
> The post (A) from 2001, will that work? or there is some issue related to g_enemat.
g_enemat should work in 4.6.5 or any 5.0-beta release. The bug was fixed:
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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