Hello,
I am performing a pka calculation as per AMBER ADVANCED WORKSHOP
TUTORIAL A6. In fact, I am performing it with two different charge sets
in order to evaluate the difference between them. As such, I would like
to determine how each residue contributes to DV/DL. I recognize that
idecomp can do this in sander, but if I already have the mdcrd files is
there a way to extract this information? I want to use MMPBSA but I
have prmtop files with different charges, and no ligand/receptor dichotomy.
Thanks in advance,
Adam
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Received on Sat Feb 16 2013 - 16:00:03 PST
