AMBER Archive (2004)

Subject: Re: AMBER: Leap atom removal bug?

From: David A. Case (case_at_scripps.edu)
Date: Thu Mar 04 2004 - 10:00:08 CST

On Thu, Mar 04, 2004, david.evans_at_ulsop.ac.uk wrote:
>
> I would like to do this in a script (leap.in file), but I have found that
> leap crashes with a segmentation fault if I try to remove an atom (using
> 'remove' text command) when it is bonded to any other atom.
>
> I am using AMBER7 on RedHat 9, compiled with ifort8+gcc3.2.2
>

This is a known problem, but we don't have a solution (yet). Thanks for
the report: it actually shows a slightly different way we might be able
to get at solving this. As Bill Ross pointed out, it is unlikley to be a
compiler error, and much more likely to be a code problem.

For now, the workaround (I guess) is to use the SGI version for this task.

...thanks again...dave case 

-- 

==================================================================
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
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