Hi,
On Mon, Jul 29, 2013 at 10:35 AM, Jason Swails <jason.swails.gmail.com> wrote:
> sander) using the pairwise residue decomposition scheme. From there, you
> can write a Python script to read in the energy terms printed by MMPBSA.py
> (or use the MMPBSA.py Python API to get direct access to the data), and
> implement Eqs. 3 through 6 yourself.
Note that Eq.3 is just the Pearson product-moment coefficient between
Eij and Ekl. A matrix of these coefficients can be calculated for
multiple data sets with the 'crosscorr' command in cpptraj.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Mon Jul 29 2013 - 10:00:03 PDT
