#atom_types cvff !Ver Ref Type Mass Element Connections Comment !---- --- ---- ---------- ------- ----------------------------------------- 1.0 1 h 1.007970 H 1 Hydrogen bonded to C. Masses from CRC 1973/74 pages B-250. 1.0 1 ho 1.007970 H 1 Hydrogen bonded to O 1.0 1 c 12.011150 C 4 Sp3 aliphatic carbon 1.0 1 cp 12.011150 C 3 Sp2 aromatic carbon (partial double bonds) 1.0 1 c2 12.011150 C 4 Sp3 carbon bonded to 2 H's, 2 heavy atoms 1.0 1 c1 12.011150 C 4 Sp3 carbon bonded to 1 H, 3 Heavy atoms 1.0 1 o 15.999400 O 2 Sp3 oxygen in ether or ester groups 1.8 14 oz 15.999400 O 1 Oxygen in Zeolite 1.0 1 oh 15.999400 O 2 Oxygen in hydroxyl (OH) group 1.8 14 sz 28.086000 Si 1 Silicon atom in a Zeolite or Silicate #quadratic_bond cvff > E = K2 * (R - R0)^2 !Ver Ref I J R0 K2 !---- --- ---- ---- ------- -------- 1.0 1 c o 1.4250 273.2000 1.0 1 c h 1.1050 340.6175 1.0 1 c c 1.5260 322.7158 1.0 1 oh ho 0.9600 540.6336 1.0 1 oh c 1.4200 384.0000 1.0 1 cp h 1.0800 363.4164 1.0 1 cp cp 1.3400 480.0000 1.0 1 cp c 1.5100 283.0924 1.0 1 cp o 1.3700 400.0000 1.8 14 sz oz 1.6150 392.8000 1.8 14 sz oh 1.6350 392.8000 2.1 28 sz sz 3.0900 392.8000 #quadratic_angle cvff > E = K2 * (Theta - Theta0)^2 !Ver Ref I J K Theta0 K2 !---- --- ---- ---- ---- -------- ------- 1.0 1 c o ho 106.0000 58.5000 1.0 1 o c h 109.5000 57.0000 1.0 1 c c o 109.5000 70.0000 1.0 1 cp cp h 120.0000 37.0000 1.0 1 cp cp cp 120.0000 90.0000 1.0 1 h c cp 110.0000 44.4000 1.0 1 c cp cp 120.0000 44.2000 1.0 1 c c cp 110.5000 46.6000 1.0 1 o cp cp 120.0000 60.0000 1.0 1 cp o c 109.5000 50.0000 1.0 1 cp o cp 109.5000 50.0000 1.0 1 cp c cp 110.5000 46.6000 1.0 1 c o c 109.5000 60.0000 1.8 14 sz oz sz 149.8000 31.1000 1.8 14 oz sz oz 109.4700 100.3000 3.0 14 oh sz oz 109.4700 100.3000 3.0 14 sz oh ho 113.4000 33.3000 #torsion_1 cvff > E = Kphi * [ 1 + cos(n*Phi - Phi0) ] !Ver Ref I J K L Kphi n Phi0 !---- --- ---- ---- ---- ---- ------- ------ ------- 1.0 1 * c c * 1.4225 3 0.0000 1.0 1 * c o * 0.3900 3 0.0000 1.0 1 * cp cp * 12.0000 2 180.0000 1.0 1 * cp c * 0.0000 2 0.0000 1.9 17 cp cp c cp 0.6750 4 0.0000 1.0 1 * cp o * 1.5000 2 180.0000 1.9 16 cp cp o c 1.8000 2 180.0000 1.8 14 sz oz sz oz 0.3000 3 0.0000 3.0 14 ho oh sz oz 0.3000 3 0.0000 2.1 28 * sz oz * 1.0000 3 0.0000 #nonbond(12-6) cvff @type A-B @combination geometric > E = Aij/r^12 - Bij/r^6 > where Aij = sqrt( Ai * Aj ) > Bij = sqrt( Bi * Bj ) !Ver Ref I A B !---- --- ---- ----------- ----------- 1.0 1 h 7108.4660 32.87076 1.8 14 oz 272894.7846 498.87880 1.0 1 c 1981049.2250 1125.99800 1.8 14 sz 3149175.0000 710.00000