Hi,
On Tue, Apr 9, 2013 at 12:40 AM, anu chandra <anu80125.gmail.com> wrote:
> Thanks for the reply. Now, as a trial run if I do with 6 vectors, I can
> able to get the S2 order parameter, which seems to be reliable. Here is the
Unless you have a specific reason for only using 6 vectors, I really
do recommend that you define a vector for every N-H bond in your
system for this calculation; the more information you have the more
accurate the calculation will be.
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Tue Apr 09 2013 - 08:00:03 PDT
