AMBER Archive (2006)

Subject: AMBER: Macromodel Amber* vs. Amber7

From: opitz_at_che.udel.edu
Date: Mon May 22 2006 - 07:56:54 CDT

('binary' encoding is not supported, stored as-is) Dear Amber Community,

I am working to implement a DOTA-Copper complex in Amber 7. In my search
for a forcefield for this I have come across a paper by Reichert et al.
(Inorganic Chemistry, 2001, 40, 5223-5230). This paper has done a very
nice job in creating and validating parameters for the forcefield in question.
The problem that I am having is, a few of the angles involving the
copper, as well as all of the dihedral angles are not reported. Does
Amber*, as it is found in Macromodel, treat dihedral angles differently
then Amber7?
I don't have the means to do a full qunatum mechanical analysis to
develop these parameters, so I was wondering if there are any suggestions
how I could obtain these?

I would greatly appreciate any help, and thank you in advance for any
input you might have.

Best Regards,

Armin

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