Re: AMBER: Using pbsa

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: David A. Case <case.scripps.edu>
Date: Tue, 20 Apr 2004 18:26:08 -0700

On Tue, Apr 20, 2004, Chenglong Li wrote:
>
> It is a bug as Ray tested out. Just downgrade the bomb to a warning in
> pb_force.f:
>
> <<<<<<
> write(6, '(a,3i4)') 'PB Bomb in epsbnd(): No neighbor found .... '
> call mexit(6,1)
> >>>>>>
> nwarn = nwarn + 1

Ray agreed that this is correct, and this is now posted as bugfix.4 at the
Amber web site. Thanks for pointing this out!

....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 Wed Apr 21 2004 - 03:53:00 PDT