From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Sat Nov 03 2007 - 09:41:43 CDT
Dea NAMD users,
I am doing some tests with the ABF method and I would like to ask you
whether there is any way to estimate the length of an ABF simulation
that is necessary to span the reaction coordinate values from XiMin to
XiMax in dxi bins ? In other words, having one set of parameters is it
possible to calculate how long the simulation needs to be ?
Thanks
Best wishes
vlad
-- ---------------------------------------------------------------------------- Dr. Vlad Cojocaru EML Research gGmbH Schloss-Wolfsbrunnenweg 33 69118 Heidelberg Tel: ++49-6221-533266 Fax: ++49-6221-533298 e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de http://projects.villa-bosch.de/mcm/people/cojocaru/ ---------------------------------------------------------------------------- EML Research gGmbH Amtgericht Mannheim / HRB 337446 Managing Partner: Dr. h.c. Klaus Tschira Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter http://www.eml-r.org ----------------------------------------------------------------------------
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