Re: AMBER: torsion scan

From: David A. Case <case.scripps.edu>
Date: Tue, 13 Jul 2004 13:47:00 -0700

On Tue, Jul 13, 2004, Guanglei Cui wrote:

> rk2 = 5000, rk3 = 5000, rk2a = 5000, rk3a = 5000,

These are incredibly strong penalties; try reducing them by 2-3 orders of
magnitude. (Not sure that this is the only problem, but this certainly
needs attention.)

....dac

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Received on Tue Jul 13 2004 - 21:53:01 PDT
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