Pair interaction and thermo integration

From: Courtney Taylor (
Date: Mon Aug 01 2011 - 09:32:38 CDT

Hi all,

I'm working on some thermodynamic integration calculations and was asked to
confirm that the interactions of the product with the environment are zero
at lambda equals zero. I get really strange numbers like -999999999 or other
high, unrealistic numbers when I set the product atoms at group one and the
rest of the system as group 2. When I calculate the interaction between the
reactant and system at lambda = 0 I get realistic numbers, and then when I
calculate the interaction between reactant and product I get zero, both of
which are correct.

Does the pair interaction configuration file need additional commands to
properly check the product - environment interaction when it's near the
lambda = 0 endpoint? I just wondered why it would print these strange
interaction values instead of just zero.

Courtney Taylor
PhD Candidate
Department of Chemical and Biomolecular Engineering
Vanderbilt University

"Though the course may change sometimes the river always meets the

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:57:32 CST