combining abf reaction path

From: Arturas Ziemys (
Date: Sat Jan 31 2009 - 12:20:55 CST


I do have a surface and heavy big molecule, and I want to calculate free
energy from file with reaction coordinate being z-coordinate (normal to
the surface). For a small light molecule with relatively large
diffusivity it works fine. However I anticipate smaller diffusivity for
a big one. So I plan split the reaction coordinate into several segments
for efficiency of calculation.

How exactly I can combine those segments ? Reaction coordinate segments
should overlap, or those can be independent and continues ?
I also expect that each segment will have different offsets. Right ?


Arturas Ziemys, PhD
  School of Health Information Sciences
  University of Texas Health Science Center at Houston
  7000 Fannin, Suit 880
  Houston, TX 77030
  Phone: (713) 500-3975
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