constraint energy contributions

From: Michael Thomas (
Date: Tue Oct 06 2009 - 06:33:25 CDT

Hi all,

I'd like to calculate the energy of a particular system that contains
harmonic constraints on a number of atoms. I'd like to know if the
harmonoic constraint energy is included in the total energy of the
system or is subtracted out?

Thanks in advance,


This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 05:22:25 CST