AMBER Archive (2006)

Subject: Re: AMBER: Langevin mode error??

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 28 2006 - 15:13:31 CDT

On Fri, Apr 28, 2006, Cenk Andac wrote:
>
> I would like to run a nmode routine for Langevin mode analysis of a protein.
> I keep getting a segmentation fault error when the following nmode input
> is used.
>
> nmode.in:
>
> Langevin mode inputs
> &data
> ntrun=1, ntx=0,
> &end
> END
>

We would need lots more information than this. Look at the examples in
$AMBERHOME/test/nmode (the Langevin mode part), and make sure that you can
run those and undestand the output. You need ntrun=5 (not 1) for Langevin
modes, and lots of other inputs as well. Try smallish systems first, and
report details of problems you may encounter. Just reporting a "segmentation
fault" is almost never enough information to allow anyone to help.

....dac
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