TIP3P water in Amber6

From: Michael Cooney <mike_at_bmbiris.bmb.uga.edu>
Date: Mon 25 Sep 2000 13:47:19 -0400 (EDT)

Dear Amber users,

I wondered if there is an alternate type of water, besides the
rigid TIP3P model, available in LEaP for cap and box solvation.
Energy minimization with Sander does not seem to work for TIP3P water,
even using only the steepest-descent method; the energy fluctuates but
does not drop significantly, and the RMS gradient remains high
(~1000 kcal/A). The only option I see in the Leap manual is WATBOX216
which uses the rigid model.

Thank you for your help.


Michael Cooney
Dept. of Biochemistry and Molecular Biology
The University of Georgia
Athens, GA 30602 (USA)
Received on Mon Sep 25 2000 - 10:47:19 PDT
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