Explicit pair distances (fwd)

• To: Water Science Network <water@gibbs.oit.unc.edu>
• Subject: Explicit pair distances (fwd)
• From: Water Science Network Administrator <wsn-adm@mmlds1.pha.unc.edu>
• Date: Mon, 11 Jul 1994 17:16:06 -0400 (EDT)

Sender: longshot@chem.duke.edu (Brad Isbister)
Subject: WSN: Explicit pair distances

Netters,

I am interested in analyzing some MD simulations with explicit solvent.  The
main thing I want to is to plot the pair distribution function for each polar
solute atom with respect to all water oxygens.  AMBER's MDANAL program will
only give me the average distance during the simulation, but I'm interested in
each distance at each time-step(for which I have the coordinates)

Does anyone have any software for doing this?  I can probably come up with an
awk script if necessary, but I'd have a lot more confidence in something people
have tested.

Thanks for any help you can provide,
-Brad

---------------------------------------------------------------------
Brad Isbister					Duke University
longshot@chem.duke.edu				Department of Chemistry
Computational/Biophysical chemistry		E.J. Toone group

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