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

[Chunying Niu]

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
					2003-05-20