[gmx-users] g_enermat: group.dat file

[Justin Lemkul]

On 2/11/14, 10:09 AM, shivangi nangia wrote:
> Hello,
>
> 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:
> http://gromacs.5086.x6.nabble.com/interaction-energy-using-g-enemat-td5010085.html
>
> 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:
> http://gromacs.5086.x6.nabble.com/Problem-in-g-enemat-in-Gromacs-4-5-5-td5009607.html
>
> 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: 
http://redmine.gromacs.org/issues/1312.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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