[AMBER-Developers] need for mmpbsa test set

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Mon, 14 Sep 2009 19:30:29 +0100

Dear all,

We are in the final phase of testing a rewrite of the MMPBSA scripts,
which are sturdier and faster.

For that, I want to ask for one or two test sets that you can share with me.

We did a number of things already, including of course the ras/raf example.

I am really looking for a protein + 4 or 5 inhibitors, so we can look at
a series instead of one complex only.

If you have such a thing, can you contact me separately and we figure
out what we need ?

Thanks ! 

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry
                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society
University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian.qtp.ufl.edu
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Received on Mon Sep 14 2009 - 13:47:02 PDT
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