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From: Qiang Zhong (zqiang320_at_webmail.hzau.edu.cn)
Date: Sun Jul 22 2007 - 03:20:16 CDT
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Dear All:
I am learning 1Ala-tutorial.pdf, 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?
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