From: Fotis Baltoumas (fbaltoumas_at_biol.uoa.gr)
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 : fbaltoumas_at_biol.uoa.gr http://biophysics.biol.uoa.gr http://bioinformatics.biol.uoa.gr *******************************************
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