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<h1>NWChem FAQ</h1>
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<p><h2>QM/MM</h2></p>
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<!--DO NOT REMOVE Begin Question and End Question Comments.-->
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<ul>
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<!--Begin Question-->
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<li><a href="#0">How do I run a QM/MM calculation?</a></li>
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<!--End Question-->
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</ul>
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<hr>
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<p>
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<a name="0"></a>
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<font color="purple">How do I run a QM/MM calculation?</font>
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<p>
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You need to have an nwchem input file (<a href="http://www.emsl.pnl.gov/docs/nwchem/support/qmmm.nw">example for K(H<sub>2</sub>O)<sub>6</sub></a>), and
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an associated pdb file (<a href="http://www.emsl.pnl.gov/docs/nwchem/support/K6H2O.pdb">example for K(H<sub>2</sub>O)<sub>6</sub></a>).
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The PDB file must be complete, containing both the QM and MM
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atoms.
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The nwchem input file must contain a prepare section and fields relative
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to the QM region and the md inputs. A template follows (Note that the
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memory and eatoms value are only examples.) The
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<a href="http://www.emsl.pnl.gov/docs/nwchem/support/qmmm.nw">example for K(H<sub>2</sub>O)<sub>6</sub></a> contains comments with more information.
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<pre>
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start SYSTEM
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memory heap 8 mb stack 54 mb global 54 mb
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prepare
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system SYSTEM_CALC
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Define quantum atoms
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Add solvent
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update lists
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end
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basis
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basis set
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end
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scf
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SCF input
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print low
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end
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md
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system SYSTEM_CALC
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MD input
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memory 15000
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end
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qmmm
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eatoms -190.0
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end
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task qmmm scf ( energy | optimize | dynamics )
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</pre>
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For detailes on the <tt>eatoms</tt> field, please have a look at the QM/MM section of
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the Users' <a href="http://www.emsl.pnl.gov/docs/nwchem/doc/user/node31.html#SECTION003110000000000000000"> Manual</a>.
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</font>
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<hr>Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
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Updated: February 22, 2005
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