[gmx-users] Query on Protein-ligand interaction energy calculation

[David van der Spoel]

On 23/01/16 18:53, abhinav kv wrote:
> Hi..
>
> Is it possible to break down the "Potential Energy" term of the
> gromacs steepest
> descent energy minimization output into its individual components of
> protein-ligand interaction energy without running a free energy
> simulation...?
Try defining energy groups in the mdp file.

> I would also be very useful if you could please elaborate on breaking down
> the internal terms using gmx convert-tpr and mdrun -rerun and use of g_bar
> on energy.edr to obtain these values.
Not possible as far as I know.
>
>
>
> Regards,
>
> Abhinav.
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se