1&FORCE_EVAL 2 METHOD Quickstep 3 &DFT 4 &QS 5 METHOD PM3 6 &SE 7 &END SE 8 &END QS 9 &SCF 10 MAX_SCF 50 11 EPS_SCF 1.0E-5 12 &OT ON 13 MINIMIZER DIIS 14 PRECONDITIONER NONE 15 &END OT 16 &END SCF 17 &END DFT 18 &SUBSYS 19 &CELL 20 ABC 15.0 15.0 15.0 21 PERIODIC NONE 22 &END CELL 23 &COORD 24C 0.0000 -1.4676 0.2307 25C -1.2710 0.7338 0.2307 26C 1.2710 0.7338 0.2307 27C 0.0000 1.4676 -0.2307 28C -1.2710 -0.7338 -0.2307 29C 1.2710 -0.7338 -0.2307 30H 0.0000 -1.5309 1.3377 31H -1.3258 0.7654 1.3377 32H 1.3258 0.7654 1.3377 33H 0.0000 1.5309 -1.3377 34H -1.3258 -0.7654 -1.3377 35H 1.3258 -0.7654 -1.3377 36H 0.0000 -2.5085 -0.1424 37H -2.1724 1.2543 -0.1424 38H 2.1724 1.2543 -0.1424 39H 0.0000 2.5085 0.1424 40H -2.1724 -1.2543 0.1424 41H 2.1724 -1.2543 0.1424 42 &END COORD 43 44 &COLVAR 45 &COMBINE_COLVAR 46 &COLVAR 47 &RING_PUCKERING 48 ATOMS 1 2 3 4 5 6 49 COORDINATE 2 50 &END RING_PUCKERING 51 &END COLVAR 52 &COLVAR 53 &RING_PUCKERING 54 ATOMS 1 2 3 4 5 6 55 COORDINATE -2 56 &END RING_PUCKERING 57 &END COLVAR 58 FUNCTION CV1*SIN(CV2) 59 VARIABLES CV1 CV2 60 ERROR_LIMIT 1.0E-9 61 &END 62 &END 63 64 &COLVAR 65 &COMBINE_COLVAR 66 &COLVAR 67 &RING_PUCKERING 68 ATOMS 1 2 3 4 5 6 69 COORDINATE 2 70 &END RING_PUCKERING 71 &END COLVAR 72 &COLVAR 73 &RING_PUCKERING 74 ATOMS 1 2 3 4 5 6 75 COORDINATE -2 76 &END RING_PUCKERING 77 &END COLVAR 78 FUNCTION CV1*COS(CV2) 79 VARIABLES CV1 CV2 80 ERROR_LIMIT 1.0E-9 81 &END 82 &END 83 84 &COLVAR 85 &RING_PUCKERING 86 ATOMS 1 2 3 4 5 6 87 COORDINATE 0 88 &END RING_PUCKERING 89 &END COLVAR 90 91 92 &END SUBSYS 93&END FORCE_EVAL 94&MOTION 95 &MD 96 ENSEMBLE NVE 97 STEPS 10 98 TIMESTEP 0.3 99 TEMPERATURE 300 100 &PRINT 101 &ENERGY 102 &END ENERGY 103 &END PRINT 104 &END MD 105 &FREE_ENERGY 106 &METADYN 107 DO_HILLS T 108 NT_HILLS 1 109 WW 5.0e-3 110 &METAVAR 111 SCALE 0.1 112 COLVAR 1 113 &END METAVAR 114 &METAVAR 115 SCALE 0.1 116 COLVAR 2 117 &END METAVAR 118 &METAVAR 119 SCALE 0.1 120 COLVAR 3 121 &END METAVAR 122 &PRINT 123 &COLVAR 124 &EACH 125 METADYNAMICS 1 126 &END 127 COMMON_ITERATION_LEVELS 10 128 &END COLVAR 129 &HILLS 130 &EACH 131 METADYNAMICS 1 132 &END 133 COMMON_ITERATION_LEVELS 10 134 &END HILLS 135 &END 136 &END METADYN 137 &END FREE_ENERGY 138&END MOTION 139&GLOBAL 140 PROJECT colvar 141 PRINT_LEVEL LOW 142 PROGRAM CP2K 143 RUN_TYPE md 144 ECHO_INPUT 145&END GLOBAL 146