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QM/MM Input<br />
– gromos_mod.inp<br />
PRINT<br />
20 100 0<br />
END<br />
SHAKE<br />
1 0.00010<br />
END<br />
FORCE<br />
1 1 1 1 1 1 1 1 1 1 2 10 3544<br />
END<br />
PLIST<br />
Number of MD steps between prin4ng <br />
energies to the CPMD output <br />
FORCE: Controls force components and par44oning <br />
of the resul4ng energies: <br />
1. Group: 1/0 flags turn various force components on/off. <br />
2. Group: defines energy groups (number of groups / index <br />
number of the last atom in each group) <br />
(last number = number of all atoms) <br />
1 10 1.000000000000000 1.000000000000000<br />
END<br />
LONGRANGE<br />
50.0 0.0 0.7E10<br />
END<br />
POSREST<br />
0 2.5E4 1<br />
END<br />
LATSUM<br />
2 32 32 32 0 0.80000 1.33 100000<br />
END<br />
• Number of layers <br />
(usually 2, solute+solv.) <br />
• Index last atom layer 1 <br />
• Index last atom layer 2
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