AMBER Archive (2004)

Subject: Re: AMBER: torsion scan

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 13 2004 - 15:47:00 CDT

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu