Dear Markus,
This is described in the sqm section of the Amber 16 manual (chapter 9). You have to use the mio-1-1 parameter set.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Aug 4, 2016, at 11:13 PM, Markus Kaukonen <markus.kaukonen.iki.fi> wrote:
>
> Dear Sir/Madam,
>
> I'm running tests for qm/mm using dftb+.
> The tests mostly fail and I presume it is because I'm using slater-koster
> files (from dftb.org) '3ob-3-1'.
> Which slater-koster file-set one should use for testing qmmm_DFTB?
>
> I could not find in the amber16 manual instructions where to put the
> sk-files. Found in mailing archive that they should be in
> ${AMBERHOME}/dat/slko/
> So can you add this to manual in case this info is really missing?
>
> Terveisin, Markus
>
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Received on Thu Aug 04 2016 - 23:30:03 PDT
