AMBER Archive (2004)

Subject: AMBER: ptraj analyze matrix entropy

From: Marcin Krol (mykrol_at_cyf-kr.edu.pl)
Date: Wed May 05 2004 - 04:19:32 CDT

Dear All,

I wonder how the entropy is calculated by ptraj analyze matrix thermo
command. Is this obtained from a quasiharmonic analysis? What is the
diffrence between entropy calculated in nmode (mm_pbsa.pl script) and
analyze matrix? Could you point me to an article describing how the
entropy in the analyze matrix command is obtained.

Thank you in advance
marcin

Dr Marcin Krol
Zaklad Bioinformatyki Collegium Medicum UJ
Kopernika 7E
31-501 Krakow
tel/fax (012) 422-77-64
e-mail mykrol_at_cyf-kr.edu.pl
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