From: dbaogen (dbaogen_at_gmail.com)
Date: Mon Dec 10 2012 - 21:16:09 CST
I want to calculate the relative free energy difference between ATP (GTP) and protein using FEP method. But in the course of calculation, the forward and backward analysis can not overlap like the example shown in FEP_tutorials which downloaded from the website. Is it to shown that the FEP analysis in my studied system is not convergent? The following "FEP parameters" are set for the free ATP (GTP) molecule in water solution:
set numSteps 2000
runFEP 0.0 1.0 0.003125 $numSteps
Among the above FEP parameters, which are important and will influence the convergence? Thanks!
This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:22:50 CST