From chemistry-request@ccl.net Mon May 13 12:57:23 1991
Date: Mon, 13 May 91 12:27:06 EDT
From: ningluo@acsu.buffalo.edu (Ning Luo)
To: chemistry@ccl.net
Subject: Good subroutines to calculate protein energy?
Status: R

Hi,
I'd like to do some conformational search of proteins,
and I need a program which can calculate the energy
given the interaction potential function, AND can be driven
by a search program.
The representation of the protein structure within the
program could be as simple as the fixed bond length and angle
model in ECEPP, and the potential could also be quite
standard.  The main feature I need is the convenience
in interfacing this energy-calculation program to the
main searching program.
The other desirable features are:
 . In public domain;
 . Widely used, so that comparison can be made.

I would appreciate you could give me some recommendations
via E-mail.

BTW, I have the 1975 QCEP version of ECEPP, but it's Fortran IV.
Are there newer versions available in public demain?

Regards,
Luo Ning