[AMBER] MBAR on TI data

From: Oliver Kuhn <oak.amber.web.de>
Date: Tue, 04 May 2010 10:32:29 +0200

Hi everybody,

I would like to use the MBAR estimator on data from a TI run.
For estimating with MBAR, I do not need only the dV/dl values of
snapshots t of states l (that have been written to the mdout-files) but
all the potential energy values of snapshots t of states l EVALUATED AT
STATES l (before differentiating).
Is there a way to "restore" these values?

Thanks for any help.

Greets,
Oliver 

-- 
Dipl.-Bioinf. Oliver Kuhn, Department of Bioinformatics,
Center for Medical Biotechnology, University of Duisburg-Essen,
Universitätsstr. 1-5, 45141 Essen, Germany
phone +49 201 183-3121, oliver.kuhn.uni-due.de
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 04 2010 - 02:00:04 PDT
Custom Search