AMBER Archive (2003)

Subject: Re: Analysis of close waters

From: Markus Drumm (mdrumm_at_biomedicale.univ-paris5.fr)
Date: Thu Feb 27 2003 - 06:24:13 CST


Many thanks, Bill!

> I believe the simple DIST measurement doesn't take periodicity of
> box into consideration, which DISTRIBUTION DIST does.
>
> You could try using the latter again, restricting the OW's to the
> ones you are interested in.

That sounds reasonable to me, but how do I get the dist vs. time plots?
As for as I understand, the DISTRIBUTION DIST gives me only the minimum
distance for each molecule for the whole dynamics. or wil I have only to
skip the MIN keyword in the declaration?

Thanks again,

Markus.

-- 
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Dr. Markus Drumm
Postdoctoral Research Fellow
Equipe de Chimie Bioinorganique et de Modelisation Moleculaire
CNRS UMR 8601
45, Rue des Saints-Peres
75270 Paris Cedex 06
France
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