Subject: CCL: MOE - MMFF94s geometry - follow up

From: Oliver Hucke <ohucke-.at.-u.washington.edu>
Date: Fri, 12 Mar 2004 09:42:29 -0800

Dear All,

yesterday I sent an email describing problems with geometries obtained 
after minimization with the MMFF94s force field within MOE.

First of all I want to thank James Robinson and Axel Mathieu for their 
replies.

I turns out that the problem was the combined use of the "solvation" and 
the "distance dependent dielectric" options. In contrast to the docking 
tutorial the program obviously does not like this combination - and this 
makes sense, of course. I need to apologize. I should not have used this 
combination!

I still do not know how to model a 9-6 van der Waals potential. Any 
hints are very much appreciated.

Oliver

-- 
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Oliver Hucke, Dr.
                               Health Sciences Building - K418C
University of Washington      1959 NE Pacific St.
Dept. of Biochemistry         phone: (206) 685 7046
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Seattle, WA 98195-7742        email: ohucke-.at.-u.washington.edu
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