From owner-chemistry%!at!%ccl.net Thu Nov 17 15:17:00 2005
From: "Gustavo A Mercier gamercier(_)yahoo.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: Tinker: harmonic torsion potential
Message-Id: <-29991-051117151547-31892-Ovk+MVqsl0l6ZmSugkDIhw*_*server.ccl.net>
X-Original-From: "Gustavo A Mercier" <gamercier a yahoo.com>


Sent to CCL by: "Gustavo A Mercier" [gamercier{=}yahoo.com]
Hi!

I am debugging a program. It would help if I could do some molecular mechanics with a force field that included a harmonic term for the torsions instead of the more common fourier series. TINKER (from Ponder's lab) has many options to modify the potential, including one for harmonic improper torsions. Is there a way of specifying a "proper" torsion harmonic term? I've gone over the manual and this does not seem to be an option.

Thanks for your help!
Gustavo A. Mercier, Jr, MD,PhD
gamercier-,-yahoo.com
gustavom-,-baylorhealth.edu