[gmx-users] the interaction energy between the ligand and the residue
rboeckm at gwdg.de
Tue May 20 07:28:00 CEST 2003
you can use the mdrun -rerun option...
Chunying Niu wrote:
> 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?
> Chunying Niu
> cyniu at mail.shcnc.ac.cn
Dr. Rainer Böckmann
Theoretical Molecular Biophysics Group
Max-Planck-Institute for Biophysical Chemistry
Am Faßberg 11
email: rboeckm at gwdg.de
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