From: Arturas Ziemys (arturas.ziemys_at_uth.tmc.edu)
Date: Sat Jan 31 2009 - 12:20:55 CST
Hi,
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 ?
Best
Arturas
-- 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 Fax: (713) 500-3929
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:52:19 CST