Hi,
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
