Hello thanks for the reply.
Actually I run NPT by using TIP4P/EW water model at 270K.
I want to get local structure index of water which could be calculated by hydrogen bond network within 3.7Ang distance at this specified temperature.
So I am looking for cpptraj commands that can bring me the result of it.
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________________________________
From: Adrian Roitberg via AMBER <amber.ambermd.org>
Sent: Friday, August 4, 2023 2:03:50 AM
To: amber.ambermd.org <amber.ambermd.org>
Subject: Re: [AMBER] Probability density with respect to Local structure index (LSI)
Hi
I think we need more details of what you want to do. I for one do not
know what the local structure index to which you refer is, so we at
least need a description of that.
adrian
On 8/3/23 12:03 PM, Zafar,Muhammad Saqlain via AMBER wrote:
> [External Email]
>
> Dear Amber users,
>
> I want to get the Probability density P(I) with respect to local structure index (I) of water at different temperature ranges.
>
> kindly help me out how to get this by using cpptraj ?
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> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Aug 03 2023 - 10:30:03 PDT
