[AMBER] Entropy calculation of a molecule in water

From: Markus Kaukonen <markus.kaukonen.iki.fi>
Date: Wed, 15 Dec 2010 12:07:31 +0200

Dear All,

For testing purposes I'd like to calculate absolute entropy of a
single molecule in water using amber11.
Is this easily done by NAB or NMODE or ?

I found a tutorial
http://ambermd.org/tutorials/advanced/tutorial3/py_script/section4.htm
in which this is done for protein, ligand and complex and the
coordinates are read from a single trajectory.

terveisin, Markus

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Received on Wed Dec 15 2010 - 02:30:02 PST