AMBER Archive (2004)

Subject: Re: AMBER: Using pbsa

From: David A. Case (case_at_scripps.edu)
Date: Tue Apr 20 2004 - 20:26:08 CDT

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 

-- 

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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:                   
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