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QM/MM Input: Classical Input File<br />
TITLE<br />
input generated by QMMM interface<br />
END<br />
SYSTEM<br />
NPM: Number of (iden4cal) solute molecules <br />
1 1178<br />
NSM: Number of (iden4cal) solvent molecules <br />
END<br />
START<br />
(does not imply assignment to QM or MM part) <br />
1 1 210185 300.0 0.00000 1 8.31441E-3<br />
END<br />
STEP<br />
10 0.0 0.002<br />
END<br />
BOUNDARY<br />
1 3.324619890 3.264801930 3.303243240 90.0 0<br />
END<br />
SUBMOLECULES<br />
1 10<br />
END<br />
TCOUPLE<br />
0 300.0 0.100<br />
0 300.0 0.100<br />
0 300.0 0.100<br />
END<br />
CENTREOFMASS<br />
0 0 1000000<br />
END<br />
– gromos_mod.inp<br />
• not all keywords are actually ac4ve <br />
in QM/MM simula4ons <br />
BOUNDARY: Classical simula4on cell: <br />
1. Type of boundary condi4on: <br />
(1=rectangular, 0=vacuum,
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