Subject: CCL:charges

From: [email-masked] (Becky Rone X 276)
Date: Fri, 30 Sep 1994 14:38:47 -0400

I would like to respond to this question:

> Is there any reference on charge assignment method for CHARMM,
> and/or CHARMm?

> Xinjun J. Hou                                      [email-masked]

The CHARMm references are:

F.A. Momany, R. Rone, and L. Schafer, "Geometry Optimization, Energetics, and Solvation 
Studies on Six-membered Cyclic Peptides, using QUANTA3.3/CHARMm22", Peptides, 
Proceedings of the Thirteenth American Peptide Symposium,  (1993).

F.A. Momany, R. Rone, H. Kunz, R. F. Frey, S. Q. Newton, and L. Schafer, "Geometry 
Optimization, Energetics, and Solvation Studies on Four and Five Membered Cyclic and 
Disulfide Bridged Peptides, using the Programs QUANTA3.3/CHARMm22", J. Mol. Struct. 
(Theochem), 286, 1-18 (1993).

F.A. Momany and R. Rone, "Validation of the General Purpose QUANTA 3.2/CHARMm Force 
Field," J. Comp. Chem. 13 (7), 888-900 (1992).

F.A. Momany, R. Rone, R.F. Frey, and L. Schafer, "On the Use of Correlation Ab Initio 
Studies in the Development of the CHARMm Empirical Molecular Force Field," Chemical Design 
Automation News (7), 1, 38-41(July, 1992).

To those of you who have QUANTA please note that the last reference is reprinted as
the QUANTA Parameter Handbook which is shipped out with your tapes. Reprints for these
papers are available from the support hotline at MSI (617) 229-9800 for all MSI
customers. For other scientists, if you need reprints contact my secretary 
Susan Rostoff at the same number. Cheers,

Rebecca Rone
Senior Scientist
Molecular Simulations, Inc.