AMBER: Ptraj: watershell and distance

From: Esther Brugger <>
Date: Tue, 30 Jan 2007 13:26:17 -0800 (PST)

Hi, everyone,
 When I use "watershell" command in the Ptraj to calculate the number of the waters in a certain distance, I am just thinking, is it possible to calculate this number within a centain distrance from the center of mass of the molecule?
 I have the same problem when I use "distance" command to calculate the distance between the specified atoms to the center of mass of the molecule.
 Thanks a lot for your any help!

Esther B.

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Received on Wed Jan 31 2007 - 06:07:43 PST
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