total energies during MM-PBSA

From: Giulio Rastelli <>
Date: Sun 27 Oct 2002 12:20:19 -0600

Dear all,
is it possible to print out the total energies (stability calcs) of a
during the MD trajectory with mm_pbsa? The statistics file reports the
averaged values, the *com_all* file reports all the individual terms,
but for
a huge number of snapshots it is impratical to get the total. Also, may
somebody out there made a script to get the total energy during the
Thank you very much for your help, really appreciated!

Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Universita di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
tel 0039-059-2055145
fax 0039-059-2055131
Received on Sun Oct 27 2002 - 10:20:19 PST
Custom Search