AMBER Archive (2002)

Subject: total energies during MM-PBSA

From: Giulio Rastelli (rastelli.giulio_at_unimo.it)
Date: Sun Oct 27 2002 - 12:20:19 CST

Dear all,
is it possible to print out the total energies (stability calcs) of a
system
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
be
somebody out there made a script to get the total energy during the
trajectory...
Thank you very much for your help, really appreciated!
Giulio 

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Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Universita di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
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tel 0039-059-2055145
fax 0039-059-2055131
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