[AMBER] "Free energy fluctiontions over trajectory in MMGBSA.py"

From: James Starlight <jmsstarlight.gmail.com>
Date: Wed, 13 May 2015 15:55:04 +0200

Dear Amber users!

Based on the mmgbsa outputs (including both dG and decomposition
outputs) I'd like to monitor fluctuations of the total dG over the
trajectory (and possible to see both dH and dS dynamics). Also I'd
like to do the same on the per-residue basis (E.g to see how dH
fluctuate for several chosen residues). I'd be thankful if someone
provide me what flags should I activate in the mmgbsa input file and
what output files will contain that information?



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Received on Wed May 13 2015 - 07:00:02 PDT
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