On Tue, Oct 29, 2002, Aldo Jongejan wrote:
>
> DETERMINANT IS ZERO IN CENMAS ... STOP
>
> INPUT INCONSISTENT IN SUBR. CENMAS
>
> I suspect this has something to do with the fact I let
> the force constants go to zero? I don't perform any
> bond-shrinkage.
>
So do I...you probably do not want to set force constants to zero in the
perturbed state...you mainly need to remove their interactions with the
environment.
What you are trying to do *is* hard...be sure you feel comfortable with
simpler free energy changes first, and understand the concept of always
using cycles, etc.
..good luck...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Tue Oct 29 2002 - 06:24:47 PST
