AMBER Archive (2007)

Subject: AMBER: Print individual free energies in MD trajectories using MM_PBSA

From: Giulio Rastelli (rastelli.giulio_at_unimo.it)
Date: Fri Apr 27 2007 - 11:05:39 CDT

Dear all,
is there a way to print out the individual free energies of each
snapshot in a MD trajectory instead of the average value?
I remember this was possible in Amber8 commenting an &output line in
mm_pbsa_statistics.pm file, but in Amber9 I can't find an
equivalent statement.
Thanks a lot for your help.
Regards,
Giulio 

-- 

Prof. Giulio Rastelli
Dipartimento di Scienze Farmaceutiche
Facolta' di Bioscienze e Biotecnologie
Universita' di Modena e Reggio Emilia
Via Campi 183
41100 Modena - ITALY
-------------------------------------
tel 0039-059-2055145
fax 0039-059-2055131
www.scifar.unimore.it/on-line/Home/Gruppidiricerca/Prof.GiulioRastelli.html
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