[AMBER] box of spc water

From: Ganesh Kamath <gkamath9173.gmail.com>
Date: Fri, 12 Mar 2010 12:19:08 -0500

Hi all,

 I have mixture box of organic solvent and water prepared using
packmol. Which essentially reads the 2 pdbs for solvent and water.
I read this box in tleap. I think the water box if we donot specify,
tleap assigns it to be TIP3P. How can I make it use SPC water.
setbox reac vdw
I donot want to solvate it more as I am in need of fixed ratio of
organic molecules to water.


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Received on Fri Mar 12 2010 - 09:30:03 PST
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