Subject: TINKER vs CHARMm

From: "S. Roy Kimura" <[email-masked]>
Date: Wed, 29 Jul 1998 14:52:10 -0400 (EDT)

Dear CCLers,

Recently, I have been thinking about using the TINKER package (by Jay
Ponder) rather than CHARMm since TINKER's source looks much easier to
modify. As a check, I decided to calculate the internal energy of a 9
residue peptide in vaccuum using both the CHARMm and TINKER
programs. However, I have been getting rather different energies even
though I used the same parameter sets and identical coordinates (for
TINKER, I used the charmm.prm file supplied with the TINKER
distribution which is supposed to be equivalent to CHARMm22
parameters).  Does anyone have any idea what the problem might be?

Roy

-----
S. Roy Kimura
Molecular Engineering Research Laboratory
Department of Biomedical Engineering           
Boston University                              
email: [email-masked]
phone: (617)353-4697