AMBER Archive (2009)

Subject: [AMBER] anal output: Entalphy or Free Energy?

From: E.M. (pckboy_at_gmail.com)
Date: Tue May 12 2009 - 17:25:41 CDT

Regards

I am running constant Pressure and Temperature MD simulations
with amber, I then use ptraj to extract individual shots
and then I go anal O:-) by producing an output for an energy decomposition,
my question is. Is the output Entalphy or Free Energy?. :-[
And if entropy is missing, any suggestions on how to compute it?. i.e.
references/program, etc. :-\

As far as I know the entropy can be obtained via normal modes, or MD
simulations,
any feedback in the matter would be warp 9 appreciated :-!

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