AMBER Archive (2003)

Subject: Re: AMBER: SHAKE for TIP4P!

From: David Case (case_at_scripps.edu)
Date: Fri Oct 03 2003 - 02:43:43 CDT

On Thu, Oct 02, 2003, Pradipta Bandyopadhyay wrote:
>
> I am trying to learn how SHAKE is done (not the fast shake routines) for
> massless points in AMBER (e.g. for the 4th point in TIP4P). I would
> appreciate very much if someone tells me where in shake.f it is done.

The massless points are not shaken on Amber, only the H and O atoms; then
the 4th point is built from the (shaken) coordinates of the three real
atoms. Code is in extra_pts.f.

....dac 

-- 

==================================================================
David A. Case                     |  e-mail:      case_at_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_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu