EnergyAB - EnergyA - EnergyB = InteractionAB
You can get the values for the first 3 terms using energy
post-processing in SANDER (imin = 5).
Hope this helps,
-Dan
On Tue, Aug 18, 2015 at 5:55 AM, anu chandra <anu80125.gmail.com> wrote:
> Dear Amber users,
>
> I am working with protein A-protein B dimer system. I wish to calculate
> the total interaction energy between protein A and protein B. Though the
> MMPBSA.py can do the pair-wise decomposition of energy, how can I get the
> total interaction energy between the two monomeric units of a dimeric
> protein?
>
> Many thanks
>
> Anu
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Tue Aug 18 2015 - 06:30:04 PDT
