Step size in FEP calculation

From: Javad Noroozi (
Date: Tue Apr 15 2014 - 23:21:35 CDT

Dear all, Wondering how many equilibration and production steps should i employ for each value of coupling parameter in thermodynamic integration for free energy of solvation of aromatics in water. I have 2000 water molecule in my box. Bests, JAVAD _____________________ Javad Noroozi,Department of Chemical Engineering,Sharif University of Technology Email:

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