[AMBER] amber16/test/qmmm_DFTB

From: Markus Kaukonen <markus.kaukonen.iki.fi>
Date: Fri, 5 Aug 2016 09:13:12 +0300

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
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 - 23:30:02 PDT
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