Re: NAMDEnergy with xtc file

From: Fotis Baltoumas (
Date: Thu Oct 05 2017 - 05:29:44 CDT

Hello Shena,

You could try using the topotools plugin in VMD.  I know it does convert
charmm/namd topologies to gromacs format, although I am not sure if it
can do the opposite.

However, the calculations you ask can be done with GROMACS itself, using
the "gmx energy" function and the *.edr file produced during the simulation.

On 10/05/2017 01:11 PM, Sneha M wrote:
> Dear all,
> I have simulated  a protein in water with Gromacs using Charmm force
> field. In order to calculate the internal energy of the protein, can I
> use NAMDEnergy plugin with .xtc trajectory files?
> Thanks and regards,
> Sneha

Fotis A. Baltoumas
Phd Candidate, Bioinformatics Postgraduate Programme
Department of Cell Biology and Biophysics
Faculty of Biology, University of Athens
Panepistimiopolis, Athens 157 01, GREECE
email :

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