FEP/Gibbs question to valine alanine tutorial

From: meiselba <Heike.Meiselbach_at_organik.uni-erlangen.de>
Date: Sat 14 Dec 2002 17:58:12 +0100


I test the Gibbs-Modul from Amber 5.0 with the valine to alanine FEP
tutorial from the Amber website.
But I don't understand the perturbation charges.
Can you tell me, why the pert.charge in the tutorial for CB is 0.105 and
not the charge for alanine (CB -0.1825)? Why are the other charges not
changed as well?
My last question, what is the actual result (kcal/mol) for this simulation
(valine to alanine)?

Thank you in advance,
Heike Meiselbach

Friedrich-Alexander-Universitaet Erlangen-Nuernberg
Received on Sat Dec 14 2002 - 08:58:12 PST
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