AMBER: water prep file needed

From: Youyi Peng <pengyo.UMDNJ.EDU>
Date: Thu, 13 Nov 2003 16:37:36 -0500

Hi All,
I want to incoorporate one crystal water molecule in my protein. And
because the oxygen atom of the water molecule forms a coordination bond
with Mg ion, I want to modify the atomic charges in the coordination
system in order to accurately model the electrostatic interactions. So I
need the prep (or .in) and frcmod files for all involved residues. But I
couldn't find the prep or .in file for water molecule in any directory
of AMBER7. Anybody knows where to find it or how to make it? Thanks a
Youyi Peng

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Received on Thu Nov 13 2003 - 21:53:00 PST
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