From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Tue Dec 18 2007 - 08:01:55 CST
Dear NAMD users,
I am perfroming an ABF simulation with a reaction coordinate ranging
from 15 to 0 A. I performed ABF simulations for 3 different windows for
the ranges: (i) 15 to 10 A; (ii) 10 to 5 A); (iii) 5 to 0 A. For each
range, I have the output abf01.out, abf02.out and abf03.out. My question
is how to reconstitute the PMF for the entire range of the reaction
coordinate from these 3 =output files covering the three non-overlapping
regions?
My initial naive guess, would be to add the value of the last bin from
file abf01.dat to all values in abf02.dat and then the value of the last
bin from the resulted file to each value in the abf03.dat. I am not sure
whether this is a correct guess, though ..
Thanks for answering
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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