Hi Robin,
As Daniel said did you try with new version? I had this problem with
cpptraj 13* version but its fixed (by Dan?) in later versions :) I can see
you used CPPTRAJ 13.24 try the latest
JIom
On Fri, Jun 26, 2015 at 6:20 AM, Robin Jain <robinjain.chem.gmail.com>
wrote:
> Dear Users,
> The value of the integration is around 1000-5000 while i have only 128
> solvent molecule, for test run i used spacing 0.002 but got again poor
> integration , what is going to be wrong. Is their density problem or other
> problem.
>
>
> Message: 34
> Date: Thu, 25 Jun 2015 08:46:12 -0600
> From: Daniel Roe <daniel.r.roe.gmail.com>
> Subject: Re: [AMBER] Problem in Radial command
> To: AMBER Mailing List <amber.ambermd.org>
> Message-ID:
> <
> CAAC0qObRzJjtNChzXoiaT5RNm1PQvzUcvKvi9A8a9SZh9EnjPA.mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> 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
>
> --
> Robin Jain
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Received on Fri Jun 26 2015 - 04:30:03 PDT
