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QM/MM Input: QM Part - CPMD Input<br />
&QMMM<br />
TOPOLOGY<br />
gromos_mod.top GROMOS topology file <br />
COORDINATES<br />
gromos.g96<br />
INPUT<br />
gromos_mod.inp GROMOS input file <br />
ELECTROSTATIC COUPLING LONG RANGE<br />
RCUT_NN<br />
10<br />
RCUT_MIX<br />
15<br />
RCUT_ESP<br />
20<br />
UPDATE LIST<br />
100<br />
SAMPLE_INTERACTING<br />
0<br />
AMBERARRAYSIZES<br />
MAXATT 16<br />
MAXAA2 11<br />
MAXNRP 20<br />
MAXNBT 15<br />
MAXBNH 16<br />
MAXBON 13<br />
MAXTTY 14<br />
RCUT values <br />
in a.u. <br />
MXQHEH 22<br />
MAXTH 13<br />
MAXQTY 10<br />
MAXHIH 10<br />
MAXQHI 10<br />
MAXPTY 14<br />
MXPHIH 28<br />
GROMOS coordinate file (GROMOS96 format) <br />
update of various <br />
atom lists <br />
– annealing.int <br />
Electrosta4c coupling: QM -‐ MM interac4on explicitly (NN atoms) <br />
• for r ≤ RCUT_NN from any QM atom <br />
• for RCUT_NN < r ≤ RCUT_MIX and charge > 0.1 e <br />
ESP coupling Hamiltonian (EC atoms) <br />
• for RCUT_NN < r ≤ RCUT_MIX and charge < 0.1 e <br />
• for RCUT_MIX < r ≤ RCUT_ESP <br />
If LONG RANGE: QM -‐ MM interac4on by mul4pole expansion <br />
• for QM system with the rest of MM atoms up to quadrupoles <br />
Else <br />
• coupling of the rest of MM atoms via force field charges <br />
MXPHIH 28<br />
MAXPHI 11<br />
MAXCAG 11<br />
MAXAEX 20024<br />
MXEX14 22<br />
END<br />
ARRAYSIZES<br />
&END
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