On Mon, 1 May 2017 17:50:48 +0000
Ramin Salimi <ramin.salimi01.utrgv.edu> wrote:
> 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?
Here is a publication that may be a start
https://ps.uci.edu/~andricio/reprints/NummelaYA08.pdf
> -- 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?
Here another publication that discusses non equilibrium simulation and
analysis
https://www.mpibpc.mpg.de/275668/Goette_2009_JCC_30_447-457.pdf
Cheers,
Hannes.
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Received on Tue May 02 2017 - 00:30:06 PDT
