Dear all,
I have a quick question regarding the pairwise energy decomposition via
mm_pbsa.pl.
When applying the method to a single protein only, i.e. just a
"receptor", one obtains the same total interaction energy for residue
pairs (E_ij = E_ji).
Now, for computing the total energy from all single interaction terms,
are those cross-terms to be added in full?
E_tot = sum_i E_i + sum_ij E_ij
Does the second sum run over all i/j pairs or over i<j?
Sorry for not digging into the source first...
Thanks in advance!
Regards,
Anselm
Bioinformatik
Institut für Biochemie
Friedrich-Alexander-Universität Erlangen-Nürnberg
Germany
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Received on Mon Sep 26 2011 - 12:30:05 PDT
