Re: AMBER: rotation removal in sander GB

From: David A. Case <case.scripps.edu>
Date: Fri, 14 Nov 2003 08:34:06 -0800

On Fri, Nov 14, 2003, Mu Yuguang (Dr) wrote:

> I did vacuum simulation with igb=1, nscm=100,
> But found that the overall rotation is building up
> How to remove overall rotation ?

Are you using Amber 7? The above parameters should inhibit overall rotation
in version 7, but not in version 6.

...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
==================================================================
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Nov 14 2003 - 16:53:01 PST
Custom Search