###################################### # FORCE FIELD PARAMETERS FOR MST # ###################################### FFTYPE shell FFVER 1.5 NNUM 1 EL NTYPE 0 NOPT 1 POLARIZABLE NPAR 6 Xo Jo Qc Rcs Fcs Qd ######################################################## # E P Xo Jo Qc Rc Rs K2 k4 # ######################################################## H 1 4.72484 15.57338 1.000000 0.37100 0.37100 2037.20061 0.0 He 1 9.66000 29.84000 1.000000 1.30000 1.30000 1619.41057 0.0 Li 1 3.00600 4.77200 1.000000 1.55700 1.55700 13.64832 0.0 Be 1 4.87700 8.88600 1.000000 1.24000 1.24000 59.29709 0.0 B 1 5.11000 9.50000 1.000000 0.82200 0.82200 109.59198 0.0 C 1 5.50813 9.81186 1.000000 0.75900 0.75900 198.84054 0.0 N 1 7.78778 10.80315 1.000000 0.71500 0.71500 301.87609 0.0 O 1 8.30811 14.66128 1.000000 0.66900 0.66900 414.04451 0.0 F 1 8.70340 17.27715 1.000000 0.70600 0.70600 596.16463 0.0 Ne 1 11.04000 21.10000 1.000000 1.76800 1.76800 842.11732 0.0 Na 1 2.84300 4.59200 1.000000 2.08500 2.08500 13.77286 0.0 Mg 1 3.95100 7.38600 1.000000 1.50000 1.50000 31.32676 0.0 Al 1 4.06000 7.18000 1.000000 1.20100 1.20100 48.83290 0.0 Si 1 4.80466 6.45956 1.000000 1.17600 1.17600 60.04769 0.0 P 1 6.52204 7.13703 1.000000 1.10200 1.10200 91.47760 0.0 S 1 8.19185 8.64528 1.000000 1.04700 1.04700 114.50472 0.0 Cl 1 8.20651 9.73890 1.000000 0.99400 0.99400 152.32280 0.0 Ar 1 9.46500 12.71000 1.000000 2.10800 2.10800 202.34215 0.0 K 1 2.42100 3.84000 1.000000 2.58600 2.58600 7.71165 0.0 Ca 1 3.23100 5.76000 1.000000 2.00000 2.00000 14.56420 0.0 Sc 1 3.39500 6.16000 1.000000 1.75000 1.75000 18.65526 0.0 Ti 1 3.45760 6.74120 1.000000 0.79300 0.79300 209.00000 0.0 V 1 3.63609 6.22019 1.000000 0.80100 0.80100 268.00000 0.0 Cr 1 3.72117 6.09068 1.000000 0.82900 0.82900 286.00000 0.0 Mn 1 3.21702 8.43404 1.000000 0.36100 0.36100 409.00000 0.0 Fe 1 4.02785 7.74923 1.000000 0.58300 0.58300 404.00000 0.0 Co 1 4.27163 7.21875 1.000000 0.65000 0.65000 542.00000 0.0 Ni 1 4.39852 6.48272 1.000000 0.80500 0.80500 488.00000 0.0 Cu 1 4.48109 6.49059 1.000000 0.77900 0.77900 536.00000 0.0 Zn 1 5.10600 8.57000 1.000000 1.40000 1.40000 57.75021 0.0 Ga 1 3.64100 6.32000 1.000000 1.21100 1.21100 40.89454 0.0 Ge 1 4.80386 6.71243 1.000000 1.18900 1.18900 56.86022 0.0 As 1 5.41473 7.58310 1.000000 1.20400 1.20400 77.04494 0.0 Se 1 6.05692 8.40969 1.000000 1.22400 1.22400 88.08056 0.0 Br 1 7.79000 8.79002 1.000000 1.14100 1.14100 108.87334 0.0 Kr 1 8.50500 11.43000 1.000000 2.27000 2.27000 133.65952 0.0 Rb 1 2.33100 3.69200 1.000000 2.77000 2.77000 7.02929 0.0 Sr 1 3.02400 4.88000 1.000000 2.41500 2.41500 12.03129 0.0 Y 1 3.83000 5.62000 1.000000 1.99800 1.99800 14.62836 0.0 Zr 1 3.53045 6.20690 1.000000 0.82700 0.82700 193.00000 0.0 Nb 1 3.82642 5.86485 1.000000 0.84000 0.84000 247.00000 0.0 Mo 1 3.92092 6.34301 1.000000 0.75100 0.75100 259.00000 0.0 Tc 1 3.88869 6.46138 1.000000 0.72600 0.72600 239.00000 0.0 Ru 1 4.20344 6.31412 1.000000 0.75000 0.75000 346.00000 0.0 Rh 1 4.30089 6.31601 1.000000 0.72900 0.72900 386.00000 0.0 Pd 1 4.44950 7.77472 1.000000 0.55900 0.55900 438.00000 0.0 Ag 1 4.44036 6.27175 1.000000 0.74500 0.74500 666.00000 0.0 Cd 1 5.03400 7.91400 1.000000 1.60000 1.60000 45.11735 0.0 In 1 3.50600 5.79200 1.000000 1.40400 1.40400 32.55526 0.0 Sn 1 4.62392 6.45025 1.000000 1.35400 1.35400 52.87639 0.0 Sb 1 4.56949 6.45124 1.000000 1.40400 1.40400 50.31268 0.0 Te 1 6.02877 6.80311 1.000000 1.38000 1.38000 60.37522 0.0 I 1 6.15480 7.50909 1.000000 1.33300 1.33300 62.06798 0.0 Xe 1 7.59500 9.95000 1.000000 2.45900 2.45900 82.11269 0.0 Cs 1 2.18300 3.42200 1.000000 2.98400 2.98400 5.58842 0.0 Ba 1 2.81400 4.79200 1.000000 2.44200 2.44200 8.36432 0.0 La 1 2.83550 5.48300 1.000000 2.07100 2.07100 10.67729 0.0 Ce 1 2.77400 5.38400 1.000000 1.92500 1.92500 11.21837 0.0 Pr 1 2.85800 5.12800 1.000000 2.00700 2.00700 11.77531 0.0 Nd 1 2.86850 5.24100 1.000000 2.00700 2.00700 10.57528 0.0 Pm 1 2.88100 5.34600 1.000000 2.00000 2.00000 11.03202 0.0 Sm 1 2.91150 5.43900 1.000000 1.97800 1.97800 11.52999 0.0 Eu 1 2.87850 5.57500 1.000000 2.22700 2.22700 11.98786 0.0 Gd 1 3.16650 5.94900 1.000000 1.96800 1.96800 14.13037 0.0 Tb 1 3.01800 5.66800 1.000000 1.95400 1.95400 13.02211 0.0 Dy 1 3.05550 5.74300 1.000000 1.93400 1.93400 13.55362 0.0 Ho 1 3.12700 5.78200 1.000000 1.92500 1.92500 14.07050 0.0 Er 1 3.18650 5.82900 1.000000 1.91500 1.91500 14.62836 0.0 Tm 1 3.25140 5.86580 1.000000 2.00000 2.00000 15.23228 0.0 Yb 1 3.28890 5.93000 1.000000 2.15800 2.15800 15.88822 0.0 Lu 1 2.96290 4.92580 1.000000 1.89600 1.89600 15.16273 0.0 Hf 1 3.41253 6.82507 1.000000 0.73200 0.73200 210.00000 0.0 Ta 1 3.93629 7.22657 1.000000 0.64100 0.64100 305.00000 0.0 W 1 4.34014 7.04777 1.000000 0.65500 0.65500 385.00000 0.0 Re 1 3.94726 7.77252 1.000000 0.57500 0.57500 342.00000 0.0 Os 1 4.75802 7.36041 1.000000 0.58900 0.58900 391.00000 0.0 Ir 1 5.26569 7.40266 1.000000 0.50800 0.50800 340.00000 0.0 Pt 1 5.54197 6.83373 1.000000 0.69700 0.69700 511.00000 0.0 Au 1 5.76708 6.91695 1.000000 0.55600 0.55600 740.00000 0.0 Hg 1 6.27000 8.32000 1.000000 1.60000 1.60000 66.14815 0.0 Tl 1 3.20000 5.80000 1.000000 1.53000 1.53000 43.69259 0.0 Pb 1 3.90000 7.06000 1.000000 1.44400 1.44400 47.57360 0.0 Bi 1 4.53181 7.32783 1.000000 1.51400 1.51400 44.87347 0.0 Po 1 4.42943 8.40996 1.000000 1.48000 1.48000 48.83290 0.0 At 1 4.53674 8.99576 1.000000 1.47000 1.47000 55.34395 0.0 Rn 1 5.37000 10.74000 1.000000 2.20000 2.20000 62.65353 0.0 Fr 1 2.00000 4.00000 1.000000 2.30000 2.30000 6.83259 0.0 Ra 1 2.84300 4.86800 1.000000 2.20000 2.20000 8.67007 0.0 Ac 1 2.83500 5.67000 1.000000 2.10800 2.10800 10.34466 0.0 Th 1 3.17500 5.81000 1.000000 2.01800 2.01800 10.34466 0.0 Pa 1 2.98500 5.81000 1.000000 1.80000 1.80000 13.07337 0.0 U 1 3.34100 5.70600 1.000000 1.71300 1.71300 13.33589 0.0 Np 1 3.54900 5.43400 1.000000 1.80000 1.80000 13.38967 0.0 Pu 1 3.24300 5.63800 1.000000 1.84000 1.84000 13.55362 0.0 Am 1 2.98950 6.00700 1.000000 1.94200 1.94200 14.25166 0.0 Cm 1 2.83150 6.37900 1.000000 1.90000 1.90000 14.43755 0.0 Bk 1 3.19350 6.07100 1.000000 1.90000 1.90000 14.62836 0.0 Cf 1 3.19700 6.20200 1.000000 1.90000 1.90000 16.19823 0.0 Es 1 3.33300 6.17800 1.000000 1.90000 1.90000 16.85603 0.0 Fm 1 3.40000 6.20000 1.000000 1.90000 1.90000 13.95226 0.0 Md 1 3.47000 6.22000 1.000000 1.90000 1.90000 18.24526 0.0 No 1 3.47500 6.35000 1.000000 1.90000 1.90000 20.24779 0.0 Lr 0 3.50000 6.40000 1.000000 1.90000 1.90000 0.00000 0.0