Hi,
Why do you think the integration is poor? How large does the value of the
integration get? You have 128 methanol molecules - if your histogram is
large enough it should go up to 127. It's difficult to debug without more
details about what you think is wrong with the integration.
Also, you really should update to the latest version of cpptraj (15). The
new version contains many more features and bug fixes.
-Dan
On Wed, Jun 24, 2015 at 11:43 PM, Robin Jain <robinjain.chem.gmail.com>
wrote:
> Dear All amber users,
> I am simulating a organic molecule in 128 methanol and i want to calculate
> RDF between Methanol_oxygen to methanol_oxygen. For this i used following
> input.
>
> trajin x.mdcrd
> radial rdf-moh-O-O.dat 0.1 8 :MOH.O1 :MOH.O1 volume intrdf int-moh-o-o.dat
> go
>
> this input give good RDF but a very poor integration N(r) upto in hundreds
> . I am using CPPTRAJ 13.24 with all updates.What is the problem behind
> this. Please help me in this regard.
>
> Thanking You.
>
>
> --
> Robin Jain
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>
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Jun 25 2015 - 08:00:02 PDT
