AMBER Archive (2007)

Subject: AMBER: Ptraj: watershell and distance

From: Esther Brugger (esther_brugger_at_yahoo.com)
Date: Tue Jan 30 2007 - 15:26:17 CST

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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