Re: [AMBER] How to calculate Coordination number from RDF Profile using CPPTRAJ ?

From: Bharat Manna <>
Date: Thu, 20 Sep 2018 20:30:19 -0700

Dear Matias,

Thank you so much for the clarification. It helps a lot.

B Manna
PhD Scholar

On Thu, Sep 13, 2018 at 11:48 AM Bharat Manna <> wrote:

> Dear AMBER users,
> I am trying to find the coordination number of glucose with its
> surrounding acetate solvent molecules within the first interaction shell
> of glucose. I have obtained both the normalized RDF profile of and
> integrated rdf profile from cpptraj. Is there anyway to calculate the
> coordination number directly from these data? I have provided both the data
> files here.
> Thanks,
> Bharat Manna.
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Received on Thu Sep 20 2018 - 13:30:03 PDT
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