Thank you for both comments and advices.
Zora
On Fri, Jul 23, 2010 at 9:25 PM, case <case.biomaps.rutgers.edu> wrote:
> On Fri, Jul 23, 2010, Zora Strelcova wrote:
> >
> > Such calculation ends with error message:
> > "SANDER BOMB in subroutine read_qmmm_namelist
> > PM6 not currently supported in sander.
> > (qm_theory = 'PM6')"
>
> Jason's reply is not unreasonable, but it doesn't look like he actually
> tried
> anything. In this case, you have to trust what the code says more than
> what
> the Users' Manual says: "PM6 [is] not currently supported in sander".
>
> You *can* use sqm to run PM6 calculations; see examples in
> amber11/AmberTools/test/sqm/{c2h2,ch3f,nma}.
>
> ....dac
>
>
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--
==========================================
Zora Strelcova
==========================================
National Centre for Biomolecular Research (NCBR)
Faculty of Science, Masaryk University
Kotlarska 2, 611 37 Brno, Czech Republic
=========================================
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Received on Mon Jul 26 2010 - 01:00:03 PDT
