AMBER Archive (2004)

Subject: Re: AMBER: translational and rotational entropy

From: Andreas Svrcek-Seiler (svrci_at_tbi.univie.ac.at)
Date: Fri Nov 05 2004 - 01:43:00 CST


Hi,
> Dear amber usersúČ
> Can anyone tell me the theory , principle or the formula to calculate the translational and rotational entropy in AMBER?
> Thank you in advance.
As for theory and principle I'd recommend a textbook on statistical
mechanics as it would be quite hard (at least for me) to explain it in a
few lines of text. As for the formula:
"Use the force, read the source": $AMBERHOME/src/nmode/thermo.f :-)
You might also try asking google (search e.g. for "translational entropy"
lecture ) and look what turns up.
good luck
Andreas
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