free energy,energy,entropy calculation for pushing ATP to active site of kinase!

From: Qiang Zhong (
Date: Fri Jul 20 2007 - 06:40:44 CDT

Dear NAMD users:
     I have send a similar email,but I have not get answer,So I send again!
     I have use SMD to push ATP to active site of kinase,I have got a .out file,
I want to refer paper "Free Energy Calculation from Steered Molecular Dynamics
Simulations Using Jarzynski's Equality" to calculate free energy ,energy, entropy
, just like Fig.3B in that paper. But example code "cumulants.tcl" only provide
 free energy calculation, could someone tell me how to do it?

Eager to receive your letter!

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:44:59 CST