Subject: CHARMm help needed again

From: "Dr. Richard L. Wood" <[email-masked]>
Date: Fri, 15 Feb 2002 10:47:36 -0500

Hi all

A colleague of mine has a slight problem that I have been brought in to
help with and I am stumped.

Apparently, there was a subroutine developed in CHARMm called SBOUND
which is supposed to allow the user to specify the use of a spherical,
cubic, or
plane potential.

Well, we have learned (we think) that SBOUND contains an "undefined"
variable
called IBOUND, which is what allows the choice of spherical (IBOUND=1),
cubic
(IBOUND=2) or planar (IBOUND=3) potentials.  Thus, since IBOUND is not
defined
anywhere in the program (at least as far as SBOUND is concerned; there
is an IBOUND
used in an unrelated subroutine as an array) we cannot use "SBOUND",
so we have to input the potential in another way.

The question I have is this.  We have a "file" that defines a spherical
potential.
Does anyone out there know how we can generate a file having a planar
potential,
or does someone have a palnar potential file in the "correct" format
that we could use?

I would think that since there are many users of CHARMm out there that
someone
has encountered this problem before so that we don't have to reinvent
the wheel.
(BTW, I have seen Brooks' and Karplus's paper in J. Chem. Phys, vol. 79,
pp 6312 -
6325.)

Thanks in advance,
Richard

--
Richard L. Wood, Ph. D.
Physical/Computational Chemist
Post-doctoral Associate
Department of Food Science
120 Stocking Hall
Cornell University, Ithaca, NY 14853