Dear All
I have two questions regarding non-equilibrium free energy calculation:
--Given that we calculate PMF(Free energy difference) from Jarzynski equality, How can we get the entropy (difference) from that? By entropy, I mean configurational entropic change?
-- How should I check the standard deviation to see if the free energy I have gotten through Jarzynski equality is more than a few KBT or not? Is there any way to check the free energy accuracy? And how can I make sure that this 'n' number of structures I picked is enough for sampling or I need more than 'n' numbers?
Thanks in Advance
Ramin
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Received on Mon May 01 2017 - 11:00:02 PDT
