AMBER Archive (2009)

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

From: Edward M (pckboy_at_gmail.com)
Date: Tue May 12 2009 - 19:14:37 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 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

Ed

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