[AMBER] Find entropy from non-equilibrium free energy calculation

From: Ramin Salimi <ramin.salimi01.utrgv.edu>
Date: Mon, 1 May 2017 17:50:48 +0000

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

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Received on Mon May 01 2017 - 11:00:02 PDT
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