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QM/MM Input: QM Part - CPMD Input<br />
– Type of CPMD job: QM/MM <br />
– New &QMMM sec4on <br />
– QM atoms are specified as usual in the &ATOM sec4on <br />
• instead of coordinates atom indicees as given in the GROMOS topology and <br />
coordinate files have to be provided. <br />
– Syntax for rectangular box size: A B/A C/A 0 0 0 <br />
– QM part is treated as isolated system <br />
• i.e. without explicit PBC, because it is surrounded by the MM environment <br />
(SYMMETRY: ISOLATED SYSTEM) <br />
• in fact, the calcula4on is s4ll done in a periodic cell (plane wave basis set is used) <br />
• Treat long-‐range interac4ons <br />
(&SYTEM: POISSON SOLVER) <br />
&CPMD<br />
...<br />
QMMM<br />
...<br />
&END<br />
• Decoupling of the electrosta4c images in the Poisson solver equa4on requires to <br />
increase the box size over the dimension of the molecule (typical value: 3.5 Å)
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