ABF: split reaction coordinate in widows

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

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

Dr. Vlad Cojocaru
EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg
Tel: ++49-6221-533266
Fax: ++49-6221-533298
EML Research gGmbH
Amtgericht Mannheim / HRB 337446
Managing Partner: Dr. h.c. Klaus Tschira
Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter

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