AMBER Archive (2009)

Subject: [AMBER] thermo, entropy by quasiharmonic method

From: Carra, Claudio (JSC-SK)[USRA] (Claudio.Carra-1_at_nasa.gov)
Date: Fri Jan 30 2009 - 15:35:37 CST

Dear All,
I'd like to know if there is a way to calculate the entropy,
using the mass weighed covariance matrix, for each
snapshot.
So far a managed to get the final value,
but I'd like to see its change in function of time.
thanks so much in advance
sincerely
claudio

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