From NWChem
Viewed 358 times, With a total of 2 Posts
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| 9:37:11 AM PST - Sun, Nov 21st 2010 |
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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!
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 74
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| 10:34:52 AM PST - Sun, Nov 21st 2010 |
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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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| 2:58:35 PM PST - Sun, Nov 21st 2010 |
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| thank you very much for the suggestion!
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