Re: Discontinuities in angle driving



 Andrew:
 You might try a look at French, Tran, and Perez
 (Chapter 12, p. 191 in Computer Modeling of
 Carbohydrate Molecules, ACS Symp. Series #430,
 A. French and J. Brady, Eds.1990)
 for a discussion of this problem with MM2 as
 it relates to disaccharide conformational searches.
 They modifed MM2 to search each set of angles
 separately rather than continuously, always beginning
 from the same starting geometry of each residue.
 Bruce Pitner
 pitner[ AT ]bdrc.bd.com