Hi,
There was a bugfix introduced in AT 1.4 (bugfix.15) related to 'secstruct',
but I dont think it should change results significantly. Could you explain
further about exactly how the results are different? If you could provide a
corresponding topology/ coordinate pair or PDB file as well that would be
ideal. Thanks!
-Dan
On Friday, October 14, 2011, Antje Wolf <antje.wolf.scai.fraunhofer.de>
wrote:
> Dear AmberTools developers,
>
> have there been any major changes to the secstruct command in ptraj going
form AmberTools version 1.3 to 1.5? I get quite divergent results on the
helix percentages in my protein. I guess, in case of doubts, it is best to
use the newest version?
>
> Cheers,
> Antje
>
>
> --
> Antje Wolf
>
> Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI)
> Department Bioinformatics
> Schloss Birlinghoven
> D-53754 Sankt Augustin
>
> Tel.: +49 2241 14 2552
> E-mail: antje.wolf.scai.fraunhofer.de
> Internet: http://www.scai.fraunhofer.de
>
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Received on Fri Oct 14 2011 - 05:00:02 PDT
