Subject: Using XPLOR for moleucular dynamics

From: Matthew Pugmire <[email-masked]>
Date: Mon, 9 Dec 1996 12:16:01 -0500

I am trying to use XPLOR to run some molecular dynamics
calculations on a protein and I am interested in using
the method outlined by Guilbert et al (Computer Physics
Communications 91, (1995) p. 263).  This method is 
intended to allow for the simulation of large scale motions
in macromolecules using the Path Exploration with Distance
Constraints (PEDC) method.  My question is if anyone knows
if it is possible to add user-defined potential energy terms
to the potential energy term in XPLOR?  Is there another program
that would be better suited to this method?

thanks for any help

matt pugmire
[email-masked]