AMBER Archive (2003)

Subject: AMBER: water prep file needed

From: Youyi Peng (pengyo_at_UMDNJ.EDU)
Date: Thu Nov 13 2003 - 15:37:36 CST

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
lot.
Youyi Peng

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