1 &GLOBAL 2 PROJECT H2OandI-dangchang 3 BLACS_GRID SQUARE 4 PREFERRED_FFT_LIBRARY FFTW 5 PRINT_LEVEL LOW 6 PROGRAM_NAME CP2K 7 RUN_TYPE MD 8 &END GLOBAL 9 &MOTION 10 &MD 11 ENSEMBLE NVE 12 STEPS 1 13 TIMESTEP 1.0 14 TEMPERATURE 300.0 15 &END MD 16 &CONSTRAINT 17 SHAKE_TOLERANCE 9.9999999999999982E-13 18 ROLL_TOLERANCE 1.0000000000000000E-10 19 CONSTRAINT_INIT T 20 &G3X3 21 INTERMOLECULAR FALSE 22 DISTANCES 1.808845716 1.808845716 2.860459332 23 ATOMS 1 2 3 24 MOLECULE 1 25 &END G3X3 26 &VIRTUAL_SITE 27 INTERMOLECULAR FALSE 28 ATOMS 4 2 1 3 29 PARAMETERS 0.18348396 0.18348396 30 MOLECULE 1 31 &END VIRTUAL_SITE 32 &END CONSTRAINT 33 &END MOTION 34&FORCE_EVAL 35 METHOD FIST 36 &MM 37 &FORCEFIELD 38 &SPLINE 39 EMAX_SPLINE 10000000000.0 40 RCUT_NB 12.00 41 &END SPLINE 42 &BEND 43 ATOMS HW OW HW 44 THETA0 [deg] 109.500 45 !K [rad^2kjmol] 627.600 46 K [rad^2kjmol] 0.000 47 KIND G87 48 &END BEND 49 &BEND 50 ATOMS HW OW MW 51 THETA0 [deg] 54.750 52 !K [rad^2kjmol] 418.400 53 K [rad^2kjmol] 0.000 54 KIND G87 55 &END BEND 56 &BEND 57 ATOMS MW HW OW 58 THETA0 [deg] 109.500 59 K [rad^2kjmol] 0.000 60 KIND G87 61 &END BEND 62 &BEND 63 ATOMS MW HW HW 64 THETA0 [deg] 109.500 65 K [rad^2kjmol] 0.000 66 KIND G87 67 &END BEND 68 &BEND 69 ATOMS OW HW HW 70 THETA0 [deg] 109.500 71 K [rad^2kjmol] 0.000 72 KIND G87 73 &END BEND 74 &BEND 75 ATOMS OW MW HW 76 THETA0 [deg] 109.500 77 K [rad^2kjmol] 0.000 78 KIND G87 79 &END BEND 80 &BEND 81 ATOMS HW MW HW 82 THETA0 [deg] 109.500 83 K [rad^2kjmol] 0.000 84 KIND G87 85 &END BEND 86 &BOND 87 ATOMS OW HW 88 K [nm^-2kjmol] 502080.0 89 !K [nm^-2kjmol] 0.0 90 R0 [nm] 0.09572 91 KIND G87 92 &END BOND 93 &BOND 94 ATOMS OW MW 95 !K [nm^-2kjmol] 753120.0 96 K [nm^-2kjmol] 00.0 97 R0 [nm] 0.01750 98 KIND G87 99 &END BOND 100 &BOND 101 ATOMS HW HW 102 K [nm^-2kjmol] 000000.0 103 R0 [nm] 0.01750 104 KIND G87 105 &END BOND 106 &BOND 107 ATOMS HW MW 108 K [nm^-2kjmol] 000000.0 109 R0 [nm] 0.01750 110 KIND G87 111 &END BOND 112 &NONBONDED 113 &LENNARD-JONES 114 ATOMS OW OW 115 EPSILON [kcalmol] 0.1825 116 SIGMA [nm] 3.234E-01 117 &END LENNARD-JONES 118 &LENNARD-JONES 119 ATOMS OW I 120 EPSILON [kcalmol] 0.135092561 121 SIGMA [nm] 4.17925E-01 122 &END LENNARD-JONES 123 &LENNARD-JONES 124 ATOMS I I 125 EPSILON [kcalmol] 0.1 126 SIGMA [nm] 5.1245E-01 127 &END LENNARD-JONES 128 &LENNARD-JONES 129 ATOMS OW MW 130 EPSILON 0.0 131 SIGMA 0.1 132 &END LENNARD-JONES 133 &LENNARD-JONES 134 ATOMS OW HW 135 EPSILON 0.0 136 SIGMA 0.1 137 &END LENNARD-JONES 138 &LENNARD-JONES 139 ATOMS HW HW 140 EPSILON 0.0 141 SIGMA 0.1 142 &END LENNARD-JONES 143 &LENNARD-JONES 144 ATOMS HW MW 145 EPSILON 0.0 146 SIGMA 0.1 147 &END LENNARD-JONES 148 &LENNARD-JONES 149 ATOMS MW MW 150 EPSILON 0.0 151 SIGMA 0.1 152 &END LENNARD-JONES 153 &LENNARD-JONES 154 ATOMS I MW 155 EPSILON 0.0 156 SIGMA 0.0 157 &END LENNARD-JONES 158 &LENNARD-JONES 159 ATOMS I HW 160 EPSILON 0.0 161 SIGMA 0.0 162 &END LENNARD-JONES 163 &END NONBONDED 164 &CHARGE 165 ATOM OW 166 CHARGE 0.000000 167 &END CHARGE 168 &CHARGE 169 ATOM I 170 CHARGE -1.000 171 &END CHARGE 172 &CHARGE 173 ATOM HW 174 CHARGE 0.5190 175 &END CHARGE 176 &CHARGE 177 ATOM MW 178 CHARGE -1.038 179 &END CHARGE 180 &DIPOLE 181 ATOM MW 182 APOL 1.444 183 &END DIPOLE 184 &DIPOLE 185 ATOM I 186 APOL 6.920 187 &END DIPOLE 188 &END FORCEFIELD 189 &POISSON 190 &EWALD 191 EWALD_TYPE EWALD 192 ALPHA 0.3 193 GMAX 25 194 O_SPLINE 6 195 &MULTIPOLES T 196 MAX_MULTIPOLE_EXPANSION DIPOLE 197 POL_SCF SELF_CONSISTENT 198 EPS_POL 1.0e-6 199 MAX_IPOL_ITER 100 200 &END MULTIPOLES 201 &END EWALD 202 &END POISSON 203 &PRINT 204 &ITER_INFO 205 &END 206 &END 207 &END MM 208 &SUBSYS 209 &CELL 210 ABC 18.6206 18.6206 18.6206 211 PERIODIC XYZ 212 &END CELL 213 &TOPOLOGY 214 CONN_FILE_FORMAT MOL_SET 215 &MOL_SET 216 &MOLECULE 217 NMOL 215 218 CONN_FILE_FORMAT PSF 219 CONN_FILE_NAME ../sample_psf/dcw.psf 220 &END MOLECULE 221 &MOLECULE 222 NMOL 1 223 CONN_FILE_FORMAT PSF 224 CONN_FILE_NAME ../sample_psf/iodine.psf 225 &END MOLECULE 226 &END MOL_SET 227 COORD_FILE_NAME ../sample_xyz/wandI.xyz 228 COORDINATE XYZ 229 &END TOPOLOGY 230 &KIND OW 231 ELEMENT O 232 MASS 15.99940 233 &END KIND 234 &KIND HW 235 ELEMENT H 236 MASS 1.00800 237 &END KIND 238 &KIND MW 239 ELEMENT H 240 MASS 0.00000 241 &END KIND 242 &KIND I 243 ELEMENT I 244 &END KIND 245 &END SUBSYS 246 &END FORCE_EVAL 247