[gmx-users] the interaction energy between the ligand and the residue

[Rainer Boeckmann]

you can use the  mdrun -rerun option...

cheers,
rainer

Chunying Niu wrote:

> Hi,
>   I want to calculate the interaction enery between the ligand and some residues.I had simulated the complex but not defined the residue group in mdp file or ndx file. May i only simulate the complex again? Are there  other methods to calculate the interaction energy between the ligand and the residue and not restart the simulation?
>
> ¡¡¡¡
>
> Thanks.
>
>                Chunying Niu
>                cyniu at mail.shcnc.ac.cn

--
Dr. Rainer Böckmann
Theoretical Molecular Biophysics Group
Max-Planck-Institute for Biophysical Chemistry
Am Faßberg 11
D-37077 Göttingen

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