[AMBER] Radial distribution function of waters

From: <diego.soler.uam.es>
Date: Mon, 04 Jun 2018 17:08:24 +0200


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.

In principle this should be doable by hacking the appropriate data out
of the output file (the one with the coordinates), but I have no idea
of how to achieve this.

I don't know if it is possible to do this easily in AMBER.

Thank you for your time!

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Received on Mon Jun 04 2018 - 08:30:02 PDT
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