1&FORCE_EVAL 2 METHOD QMMM 3 &DFT 4 BASIS_SET_FILE_NAME ../GTH_BASIS_SETS 5 POTENTIAL_FILE_NAME ../POTENTIAL 6 &MGRID 7 COMMENSURATE 8 CUTOFF 50 9 &END MGRID 10 &QS 11 &END QS 12 &SCF 13 SCF_GUESS atomic 14 &END SCF 15 &XC 16 &XC_FUNCTIONAL pade 17 &END XC_FUNCTIONAL 18 &END XC 19 &END DFT 20 &MM 21 &FORCEFIELD 22 parm_file_name ../sample_pot/butane.pot 23 parmtype CHM 24 &END FORCEFIELD 25 &POISSON 26 &EWALD 27 EWALD_TYPE spme 28 ALPHA .44 29 GMAX 24 30 O_SPLINE 6 31 &END EWALD 32 &END POISSON 33 &END MM 34 &QMMM 35 MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL 36 &CELL 37 ABC 7.0 7.0 7.0 38 &END CELL 39 ECOUPL GAUSS 40 NOCOMPATIBILITY 41 &INTERPOLATOR 42 EPS_R 1.0e-14 43 EPS_X 1.0e-14 44 MAXITER 100 45 &END INTERPOLATOR 46 &LINK 47 ALPHA 1.50 48 LINK_TYPE IMOMM 49 MM_INDEX 1 50 QM_INDEX 5 51 RADIUS 0.80 52 &MOVE_MM_CHARGE 53 ALPHA 0.5 54 MM1 1 55 MM2 2 56 &END MOVE_MM_CHARGE 57 &END LINK 58 &LINK 59 ALPHA 1.50 60 LINK_TYPE IMOMM 61 MM_INDEX 11 62 QM_INDEX 8 63 RADIUS 0.80 64 &END LINK 65 &MM_KIND CTL3 66 RADIUS 0.78 67 &END MM_KIND 68 &MM_KIND HAL3 69 RADIUS 0.78 70 &END MM_KIND 71 &QM_KIND C 72 MM_INDEX 5 8 73 &END QM_KIND 74 &QM_KIND H 75 MM_INDEX 6 7 9 10 76 &END QM_KIND 77 # 78 # QM_KINDS 79 # 80 # 81 # MM_KINDS 82 # 83 # 84 # LINKS 85 # 86 # 87 &END QMMM 88 &SUBSYS 89 &CELL 90 ABC 15.0 15.0 15.0 91 &END CELL 92 &KIND H 93 BASIS_SET SZV-GTH 94 POTENTIAL GTH-PADE-q1 95 &END KIND 96 &KIND C 97 BASIS_SET SZV-GTH 98 POTENTIAL GTH-PADE-q4 99 &END KIND 100 &TOPOLOGY 101 CHARGE_BETA 102 COORD_FILE_NAME ../sample_pdb/butane.pdb 103 COORDINATE pdb 104 &END TOPOLOGY 105 &END SUBSYS 106&END FORCE_EVAL 107&GLOBAL 108 PROJECT C4H10-qmmm-gauss-5 109 PRINT_LEVEL MEDIUM 110 RUN_TYPE MD 111&END GLOBAL 112&MOTION 113 &MD 114 ENSEMBLE NVE 115 STEPS 3 116 TIMESTEP 0.5 117 TEMPERATURE 298 118 &END MD 119&END MOTION 120