1 2 ############################## 3 ## ## 4 ## Force Field Definition ## 5 ## ## 6 ############################## 7 8 9forcefield AMOEBA-NITRATE 10 11bond-cubic -2.55 12bond-quartic 3.793125 13angle-cubic -0.014 14angle-quartic 0.000056 15angle-pentic -0.0000007 16angle-sextic 0.000000022 17opbendtype ALLINGER 18opbend-cubic -0.014 19opbend-quartic 0.000056 20opbend-pentic -0.0000007 21opbend-sextic 0.000000022 22torsionunit 0.5 23vdwtype BUFFERED-14-7 24radiusrule CUBIC-MEAN 25radiustype R-MIN 26radiussize DIAMETER 27epsilonrule HHG 28dielectric 1.0 29polarization MUTUAL 30vdw-12-scale 0.0 31vdw-13-scale 0.0 32vdw-14-scale 1.0 33vdw-15-scale 1.0 34mpole-12-scale 0.0 35mpole-13-scale 0.0 36mpole-14-scale 0.4 37mpole-15-scale 0.8 38polar-12-scale 0.0 39polar-13-scale 0.0 40polar-14-scale 1.0 41polar-15-scale 1.0 42polar-12-intra 0.0 43polar-13-intra 0.0 44polar-14-intra 0.5 45polar-15-intra 1.0 46direct-11-scale 0.0 47direct-12-scale 1.0 48direct-13-scale 1.0 49direct-14-scale 1.0 50mutual-11-scale 1.0 51mutual-12-scale 1.0 52mutual-13-scale 1.0 53mutual-14-scale 1.0 54 55 56 ######################################## 57 ## ## 58 ## Trial Parameters for Nitrate Ion ## 59 ## ## 60 ######################################## 61 62 63atom 1 1 N "Nitrate N" 7 14.007 3 64atom 2 2 O "Nitrate O" 8 15.999 1 65 66vdw 1 3.7100 0.1100 67vdw 2 3.5100 0.1120 68 69bond 1 2 390.0 1.2606 70angle 2 1 2 155.00 120.00 71strbnd 2 1 2 18.70 18.70 72opbend 2 1 2 2 172.00 73 74multipole 1 2 2 1.07363 75 0.00000 0.00000 0.00000 76 0.14407 77 0.00000 -0.28814 78 0.00000 0.00000 0.14407 79 80multipole 2 1 2 -0.69121 81 0.00000 0.00000 0.04941 82 -0.50067 83 0.00000 -0.08271 84 0.00000 0.00000 0.58338 85 86polarize 1 1.0730 0.3900 2 87polarize 2 0.8370 0.3900 1 88