Re: [AMBER] Radial distribution function of waters

From: David A Case <>
Date: Mon, 4 Jun 2018 14:24:35 -0500

On Mon, Jun 04, 2018, wrote:
> After having run a simulation, I would like, given a certain atom A,
> to calculate the radial distribution function of waters with respect
> to atom A. That is, I would like to use the info from the simulation
> to construct a function P(r) giving me the average number of water
> molecules at a distance r of atom A.

Please see the "radial" (aka "rdf") action in cpptraj; p.674 of the
Amber 2018 Reference Manual.

...good luck....dac

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Received on Mon Jun 04 2018 - 12:30:02 PDT
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