From: Alireza Mansouri (alireza_mansouri89_at_yahoo.com)
Date: Sat Jun 28 2014 - 12:22:40 CDT
Hi everybody
We have a system including carbon nanotube, peptide and ions, peptide
immersing water solution. We compute ∆G in this system. In this case ,
according to the part 4 of tutorial FEP, we choose peptide as ligand and all
system (carbon nanotube , ions and water)were selected as receptor and then we
computed ∆G
for our system(we obtained forward and backward energy path for ligand and
receptor), but according to our selection, Apparently amount of ∆G
is not reasonable. What is the problem? AND is corrected choose of peptide as a
ligand and all system as a receptor?
Thank you.
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