AMBER Archive (2001)

Subject: 90 degree phase offset in AMBER?

From: Kristin Lynne Meagher (kmeagher_at_umich.edu)
Date: Mon Jun 04 2001 - 12:14:27 CDT

Hello - I am trying to develop AMBER parameters for di- and triphosphates.
I am able to fit the data from Gaussian torsional drives (6-31+G*) but the
fits require a 90 degree phase offset. AMBER seems to accept only offsets
of 0 or 180. Has anyone encountered this before? Does anyone know of a
way around this (code alterations...)? Any suggestions are appreciated!

Kristin Meagher
Department of Medicinal Chemistry
University of Michigan
Ann Arbor, MI
kmeagher_at_umich.edu