AMBER: Questions about how ptraj calculates solvent shells

From: Roberto Veiga <>
Date: Mon, 18 Jun 2007 20:46:59 +0200

Hello all:

I'd like to know how ptraj calculates the solvent shell (watershell
command). Does it do the calculations having the center of mass of the atoms
defined in the mask as a referential?



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Received on Wed Jun 20 2007 - 06:07:25 PDT
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