On Mon, Jun 04, 2018, diego.soler.uam.es 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
