############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield AMOEBA bond-cubic -2.55 bond-quartic 3.793125 angle-cubic -0.014 angle-quartic 0.000056 angle-pentic -0.0000007 angle-sextic 0.000000022 opbendunit 0.02191418 torsionunit 0.5 vdwtype BUFFERED-14-7 radiusrule CUBIC-MEAN radiustype R-MIN radiussize DIAMETER epsilonrule HHG dielectric 1.0 polarization MUTUAL vdw-13-scale 0.0 vdw-14-scale 1.0 vdw-15-scale 1.0 mpole-11-scale 0.0 mpole-12-scale 0.0 mpole-13-scale 0.0 mpole-14-scale 0.4 mpole-15-scale 0.8 polar-11-scale 0.0 polar-12-scale 0.0 polar-13-scale 0.0 polar-14-scale 1.0 polar-15-scale 1.0 direct-11-scale 0.0 direct-12-scale 1.0 direct-13-scale 1.0 direct-14-scale 1.0 mutual-11-scale 1.0 mutual-12-scale 1.0 mutual-13-scale 1.0 mutual-14-scale 1.0 ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 24 24 O "Water O" 8 15.995 2 atom 25 25 H "Water H" 1 1.008 1 atom 16 16 Br- "Bromide Ion Br-" 35 79.904 0 atom 17 17 I- "Iodide Ion I-" 53 126.904 0 atom 18 18 C "Cyanide Ion C" 6 12.011 1 atom 19 19 N "Cyanide Ion N" 7 14.007 1 atom 751 751 C "ocn C" 6 12.011 2 atom 752 752 O "ocn O" 8 15.999 1 atom 753 753 N "ocn N" 7 14.007 1 atom 701 701 C "scn C" 6 12.011 2 atom 702 702 S "scn S" 16 32.066 1 atom 703 703 N "scn N" 7 14.007 1 atom 151 151 Cl "hypochlorite Cl" 17 35.453 1 atom 152 152 O "hypochlorite O" 8 15.999 1 atom 351 351 Cl "chlorite Cl" 17 35.453 2 atom 352 352 O "chlorite O" 8 15.999 1 atom 551 551 Cl "chlorate Cl" 17 35.453 3 atom 552 552 O "chlorate O" 8 15.999 1 atom 251 251 Cl "perchlorate Cl" 17 35.453 4 atom 252 252 O "perchlorate O" 8 15.999 1 atom 601 601 N "nitrite N" 7 14.007 2 atom 602 602 O "nitrite O" 8 15.999 1 atom 401 401 N "nitrate N" 7 14.007 3 atom 402 402 O "nitrate O" 8 15.999 1 atom 451 451 S "sulfite S" 16 32.066 3 atom 452 452 O "sulfite O" 8 15.999 1 atom 310 310 S "Sulfate S" 16 31.972 4 atom 311 311 O "Sulfate O" 8 15.995 1 atom 201 201 C "carbonate C" 6 12.011 3 atom 202 202 O "carbonate O" 8 15.999 1 atom 301 301 P "phosphate P" 15 30.974 4 atom 302 302 O "phosphate O" 8 15.999 1 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 24 3.405 0.1100 vdw 25 2.655 0.0135 0.91 vdw 16 4.380 0.4300 vdw 17 4.660 0.5200 vdw 18 4.120 0.1010 vdw 19 3.710 0.1100 vdw 401 3.710 0.1050 vdw 402 3.300 0.1120 vdw 310 3.910 0.3850 vdw 311 3.450 0.1120 vdw 251 4.130 0.3400 vdw 252 3.300 0.1120 vdw 701 3.820 0.1010 vdw 702 3.910 0.3850 vdw 703 3.710 0.1050 vdw 601 3.710 0.1100 vdw 602 3.300 0.1120 vdw 451 3.910 0.3850 vdw 452 3.510 0.1120 vdw 201 3.800 0.0890 vdw 202 3.300 0.1120 vdw 301 4.450 0.3900 vdw 302 3.360 0.1120 vdw 751 3.820 0.1010 vdw 752 3.300 0.1120 vdw 753 3.710 0.1050 vdw 151 4.130 0.3400 vdw 152 3.300 0.1120 vdw 351 4.130 0.3400 vdw 352 3.300 0.1120 vdw 551 4.130 0.3400 vdw 552 3.300 0.1120 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 24 25 529.6 0.9572 bond 18 19 1072.00 1.1874 bond 401 402 603.39 1.2593 bond 310 311 606.0 1.510 bond 251 252 529.25 1.4500 bond 701 702 216.0 1.7632 bond 701 703 450.0 1.1572 bond 601 602 654.85 1.2547 bond 451 452 605.76 1.5516 bond 201 202 440.17 1.3050 bond 301 302 770.41 1.5886 bond 751 752 680.0 1.2213 bond 751 753 450.0 1.1861 bond 151 152 500.0 1.7259 bond 351 352 347.78 1.6010 bond 551 552 477.19 1.5176 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 25 24 25 34.05 108.50 angle 402 401 402 65.00 120.00 angle 311 310 311 168.0 109.471 angle 252 251 252 65.00 109.47 angle 702 701 703 60.00 180.00 angle 602 601 602 212.16 115.97 angle 452 451 452 168.00 107.09 angle 202 201 202 50.00 120.00 angle 302 301 302 123.80 109.47 angle 752 751 753 60.00 180.00 angle 352 351 352 113.56 115.19 angle 552 551 552 65.00 108.36 ############################### ## ## ## Stretch-Bend Parameters ## ## ## ############################### strbnd 24 7.20 4.30 0.00 strbnd 24 7.20 4.30 0.00 strbnd 310 209.0 strbnd 301 209.0 ############################### ## ## ## Urey-Bradley Parameters ## ## ## ############################### ureybrad 25 24 25 38.25 1.5537 #################################### ## ## ## Out-of-Plane Bend Parameters ## ## ## #################################### opbend 202 201 0 0 0.20 ############################ ## ## ## Torsional Parameters ## ## ## ############################ ############################# ## ## ## Pi-Torsion Parameters ## ## ## ############################# ################################### ## ## ## Atomic Multipole Parameters ## ## ## ################################### multipole 24 25 -25 -0.51966 0.00000 0.00000 0.14279 0.37928 0.00000 -0.41809 0.00000 0.00000 0.03881 multipole 25 24 25 0.25983 -0.03859 0.00000 -0.05818 -0.03673 0.00000 -0.10739 -0.00203 0.00000 0.14412 multipole 16 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 17 0 0 -1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 18 19 0 -0.50825 0.00000 0.00000 0.77400 -0.03000 0.00000 -0.03000 0.00000 0.00000 0.06000 multipole 19 18 0 -0.49175 0.00000 0.00000 0.59100 -0.22500 0.00000 -0.22500 0.00000 0.00000 0.45000 multipole 401 402 402 0.29828 0.00000 0.00000 0.00000 0.20755 0.00000 -0.41830 0.00000 0.00000 0.21075 multipole 402 401 402 -0.43276 0.00000 0.00000 0.49768 -0.77517 0.00000 -0.34683 0.00000 0.00000 1.12200 multipole 310 311 311 0.86816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 311 310 311 -0.71704 0.00000 0.00000 0.59187 -0.59281 0.00000 -0.59281 0.00000 0.00000 1.18562 multipole 251 252 252 2.07688 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 multipole 252 251 252 -0.76922 0.00000 0.00000 -0.17094 -0.19965 0.00000 -0.19965 0.00000 0.00000 0.39930 multipole 701 702 703 -0.41089 -0.00063 0.00000 -0.72242 -0.33032 0.00000 -0.33032 -0.00297 0.00000 0.66064 multipole 702 701 703 -0.12421 0.00000 0.00000 1.20179 -1.86894 0.00000 -1.86894 -0.00132 0.00000 3.73788 multipole 703 701 702 -0.46490 0.00000 0.00000 0.70259 -0.41010 0.00000 -0.41010 0.00000 0.00000 0.82020 multipole 601 -602 -602 -0.02230 0.00000 0.00000 0.70174 1.51484 0.00000 -0.56084 0.00000 0.00000 -0.95400 multipole 602 601 602 -0.48885 0.08508 0.00000 0.61574 -0.99456 0.00000 -0.26788 0.15268 0.00000 1.26244 multipole 451 452 452 1.29817 0.76445 0.00000 0.55958 0.40498 0.00000 -1.34561 -0.84343 0.00000 0.94063 multipole 452 451 452 -1.09939 0.06706 0.00000 0.25433 -0.49515 0.00000 -0.73668 0.19841 0.00000 1.23183 multipole 201 202 202 0.27490 -0.00167 0.00000 0.00000 0.28946 0.00000 -0.58475 0.01164 0.00000 0.29529 multipole 202 201 202 -0.75830 0.00036 0.00000 0.80806 -0.88698 0.00000 -0.58216 0.00126 0.00000 1.46914 multipole 301 302 302 1.74852 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00016 0.00000 0.00000 0.00008 multipole 302 301 302 -1.18713 0.00000 0.00000 0.52533 -0.52167 0.00000 -0.52130 0.00000 0.00000 1.04297 multipole 751 752 753 0.12214 0.00000 0.00000 0.16358 -0.64449 0.00000 -0.64449 0.00470 0.00000 1.28898 multipole 752 751 753 -0.52174 0.00000 0.00000 0.55605 -0.45560 0.00000 -0.45560 0.00000 0.00000 0.91120 multipole 753 751 752 -0.60040 0.00000 0.00000 0.78152 -0.58351 0.00000 -0.58351 0.00000 0.00000 1.16702 multipole 151 152 0.04816 0.00000 0.00000 1.50309 -1.71512 0.00000 -1.71512 0.00000 0.00000 3.43024 multipole 152 151 -1.04816 0.00000 0.00000 0.09774 -0.81392 0.00000 -0.81392 0.00000 0.00000 1.62784 multipole 351 -352 -352 0.92344 0.00000 0.00000 1.18449 2.53344 0.00000 -2.40395 0.00000 0.00000 -0.12949 multipole 352 351 352 -0.96172 0.08559 0.00000 -0.00658 -0.57950 0.00000 -0.48659 0.22659 0.00000 1.06609 multipole 551 552 552 1.59077 -0.32398 0.00000 -0.59491 -0.67880 0.00000 -0.32814 -1.00751 0.00000 1.00694 multipole 552 551 552 -0.86359 0.34878 0.00000 -0.97280 0.81373 0.00000 1.17904 0.62112 0.00000 -1.99277 ######################################## ## ## ## Dipole Polarizability Parameters ## ## ## ######################################## polarize 24 0.837 0.390 25 polarize 25 0.496 0.390 24 polarize 16 5.6500 0.3900 polarize 17 7.2500 0.3900 polarize 18 1.3440 0.3900 19 polarize 19 1.0730 0.3900 18 polarize 401 1.0730 0.3900 402 polarize 402 0.8370 0.3900 401 polarize 310 3.300 0.390 311 polarize 311 0.837 0.390 310 polarize 251 2.5000 0.3900 252 polarize 252 0.8370 0.3900 251 polarize 701 1.3340 0.3900 702 703 polarize 702 3.3000 0.3900 701 polarize 703 1.0730 0.3900 701 polarize 601 1.0730 0.3900 602 polarize 602 0.8370 0.3900 601 polarize 451 3.3000 0.3900 452 polarize 452 0.8370 0.3900 451 polarize 201 1.3340 0.3900 202 polarize 202 0.8370 0.3900 201 polarize 301 1.8280 0.390 302 polarize 302 0.8370 0.390 301 polarize 751 1.3340 0.3900 752 753 polarize 752 0.8370 0.3900 751 polarize 753 1.0730 0.3900 751 polarize 151 2.5000 0.3900 152 polarize 152 0.8370 0.3900 151 polarize 351 2.5000 0.3900 352 polarize 352 0.8370 0.3900 351 polarize 551 2.5000 0.3900 552 polarize 552 0.8370 0.3900 551