From: Fugui (theoreticalchem_at_163.com)
Date: Fri Mar 29 2013 - 08:00:04 CDT
I used implicit solvent to do a MD of a protein-ligand complex, however, i got a very strange result. The ligand came out of the binding pocket. I used gaussian03 to produce the force filed of the ligand, i have no idear about the reason , could anyone give me some advices?
By the way, i got strange results using 999 and 16 for cutoff.
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:21:04 CST