From: divya nayar (divya.alchemist_at_gmail.com)
Date: Thu Jun 23 2011 - 00:59:56 CDT
I am trying to calculate the number of water molecules around a protein. I
am using tcl script to do so. I have a small doubt regarding the
I am using the following command to select the waters from protein:
* set all [atomselect top "name OH2 and (not within $c of protein) and
(within $k of protein)" ]
* My doubt is : this will select water molecules at a certain distance from
the backbone of the protein or the center of mass of the protein or the
alpha C of the protein residues? What does the keyword "protein" include? Is
it the surface of the protein?
Please guide me regarding this.
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