charges embedding

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Dear all
Is it possible to embed a wavefunction in classical charges without making use of the qmmm directive, in order to avoid to prepare a topology file and to give a PDB geometry as input?
thank you in advance!

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

In your NWChem installation under the QA/tests directory. Take a look at the bq_nio test case. This test case shows how to do this in two ways. The latter is the more convenient approach.

Best,
-Niri

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thank you very much for the suggestion!


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