AMBER Archive (2001)

Subject: escaping atoms....

From: Amesh Patel (paxabp_at_nottingham.ac.uk)
Date: Wed May 09 2001 - 09:36:30 CDT

help!
i have just tried to do an energy minimization of a protein + ligand in water (in constant volume) and the minimization failed due to the escaping of atoms. does anyone know why this happened and what i could do so it doesn't happen again? thanks.
a.patel