From: Courtney Taylor (courtney.b.taylor_at_gmail.com)
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
(225)-771-8554
(615)-343-3257
"Though the course may change sometimes the river always meets the
sea"--Zeppelin
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