ABF question (free energy partition)

From: Lei Shi (shixx036_at_umn.edu)
Date: Sun Aug 09 2009 - 11:36:10 CDT

Dear NAMD users,
          I am a user of ABF and NAMD. I have a question about how to do the
"partition of free energy" analysis from ABF simulations, similar as
the one in Figure 3B JACS 2005, 127, 8478-8484 (also J. Phys. Chem.
2009, 113, 7836-7843 Figure 6). We have some initial simulation
results from ABF calculation and are very interested to do free energy
decomposition. We cannot find the solution in tutorials or manuals.
Can anyone let me know how to perform this type of analysis?
        Thanks for your assistance.
        Lei
-------------------------------------------------
Lei Shi
http://www.tc.umn.edu/~shixx036/
207 Pleasant St SE, Mailbox L-15
Department of Chemistry
University of Minnesota, Twin Cities
Minneapolis, MN 55455
Phone: 612-625-0786 (o)

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