AMBER Archive (2007)

Subject: AMBER: Questions about how ptraj calculates solvent shells

From: Roberto Veiga (roberto.sapiens_at_gmail.com)
Date: Mon Jun 18 2007 - 13:46:59 CDT

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?

[]s,

Roberto

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