############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield TINY vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize RADIUS epsilonrule GEOMETRIC ############################# ## ## ## Literature References ## ## ## ############################# This is a generic parameter file intended to enable simple geometry optimization of crude structures to avoid steric clashes. The bond, angle and torsion parameters are set to idealized values. The vdw values are loosely based on OPLS. Electrostatics is neglected completely. ############################# ## ## ## Atom Type Definitions ## ## ## ############################# atom 11 H "H Nonpolar" 1 1.000 1 atom 12 H "H Polar" 1 1.000 1 atom 20 He "He Atom" 2 4.000 0 atom 53 B "B Trivalent" 5 10.800 3 atom 54 B "B Tetravalent" 5 10.800 4 atom 62 C "C Divalent" 6 12.000 2 atom 63 C "C Trivalent" 6 12.000 3 atom 64 C "C Tetravalent" 6 12.000 4 atom 71 N "N Monovalent" 7 14.000 1 atom 72 N "N Divalent" 7 14.000 2 atom 73 N "N Trivalent" 7 14.000 3 atom 74 N+ "N+ Tetravalent" 7 14.000 4 atom 81 O "O Monovalent" 8 16.000 1 atom 82 O "O Divalent" 8 16.000 2 atom 83 O+ "O+ Trivalent" 8 16.000 3 atom 90 F- "F- Ion" 9 18.000 0 atom 91 F "F Monovalent" 9 18.000 1 atom 100 Ne "Ne Atom" 10 20.200 0 atom 110 Na+ "Na+ Ion" 11 23.000 0 atom 120 Mg+ "Mg+2 Ion" 12 24.300 0 atom 130 Al+ "Al+3 Ion" 13 27.000 0 atom 144 Si "Si Tetravalent" 14 28.100 4 atom 153 P "P Trivalent" 15 31.000 3 atom 154 P "P Tetravalent" 15 31.000 4 atom 154 P "P Pentavalent" 15 31.000 5 atom 161 S "S Monovalent" 16 32.000 1 atom 162 S "S Divalent" 16 32.000 2 atom 163 S "S Trivalent" 16 32.000 3 atom 164 S "S Tetravalent" 16 32.000 4 atom 166 S "S Hexavalent" 16 32.000 6 atom 170 Cl- "Cl- Ion" 17 35.500 0 atom 171 Cl "Cl Monovalent" 17 35.500 1 atom 180 Ar "Ar Atom" 18 39.900 0 atom 190 K+ "K Ion" 19 39.100 0 atom 200 Ca+ "Ca+2 Ion" 20 40.100 0 atom 350 Br- "Br- Ion" 35 79.000 0 atom 351 Br "Br Monovalent" 35 79.000 1 atom 360 Kr "Kr Atom" 36 83.800 0 atom 370 Rb+ "Rb+ Ion" 37 85.500 0 atom 380 Sr+ "Sr+2 Ion" 38 87.600 0 atom 530 I- "I- Ion" 53 126.900 0 atom 531 I "I Monovalent" 53 126.900 1 atom 540 Xe "Xe Atom" 54 131.300 0 atom 550 Cs+ "Cs+ Ion" 55 132.900 0 atom 560 Ba+ "Ba+2 Ion" 56 137.300 0 ################################ ## ## ## Van der Waals Parameters ## ## ## ################################ vdw 11 1.2000 0.0300 vdw 12 0.3000 0.0100 vdw 20 1.3000 0.0200 vdw 53 1.9000 0.0400 vdw 54 1.9000 0.0400 vdw 62 1.7500 0.0700 vdw 63 1.7500 0.0700 vdw 64 1.7500 0.0700 vdw 71 1.6000 0.1700 vdw 72 1.6000 0.1700 vdw 73 1.6000 0.1700 vdw 74 1.6000 0.1700 vdw 81 1.5000 0.2100 vdw 82 1.5000 0.2100 vdw 83 1.5000 0.2100 vdw 91 1.4500 0.0600 vdw 100 1.4000 0.0700 vdw 144 2.0000 0.1500 vdw 153 1.9000 0.2000 vdw 154 1.9000 0.2000 vdw 155 1.9000 0.2000 vdw 161 1.8000 0.2500 vdw 162 1.8000 0.2500 vdw 163 1.8000 0.2500 vdw 164 1.8000 0.2500 vdw 166 1.8000 0.2500 vdw 171 1.7000 0.3000 vdw 180 1.7000 0.2300 vdw 351 2.3000 0.0900 vdw 360 1.8000 0.3100 vdw 531 2.7000 0.0700 vdw 540 1.9500 0.4300 ################################## ## ## ## Bond Stretching Parameters ## ## ## ################################## bond 11 53 350.00 1.1000 bond 11 54 350.00 1.1000 bond 11 62 350.00 1.1000 bond 11 63 350.00 1.1000 bond 11 64 350.00 1.1000 bond 11 144 200.00 1.5000 bond 12 72 500.00 1.0000 bond 12 73 500.00 1.0000 bond 12 74 500.00 1.0000 bond 12 82 500.00 1.0000 bond 12 83 500.00 1.0000 bond 12 162 300.00 1.3500 bond 62 62 1200.00 1.2100 bond 62 63 750.00 1.3100 bond 62 64 400.00 1.4700 bond 62 71 1350.00 1.1600 bond 63 63 550.00 1.3700 bond 63 64 400.00 1.5000 bond 63 91 350.00 1.3500 bond 63 171 200.00 1.7300 bond 63 351 150.00 1.8900 bond 63 531 150.00 2.0700 bond 64 64 300.00 1.5300 bond 64 72 350.00 1.4600 bond 64 73 350.00 1.4600 bond 64 74 350.00 1.4600 bond 64 82 350.00 1.4100 bond 64 83 350.00 1.4100 bond 64 91 400.00 1.3900 bond 64 144 200.00 1.8700 bond 64 162 200.00 1.8100 bond 64 171 200.00 1.7900 bond 64 351 150.00 1.9500 bond 64 531 150.00 2.1600 ################################ ## ## ## Angle Bending Parameters ## ## ## ################################ angle 11 62 62 35.00 180.00 angle 11 63 62 35.00 120.00 angle 11 63 63 35.00 120.00 angle 11 63 64 35.00 120.00 angle 11 64 62 35.00 109.50 angle 11 64 63 35.00 109.50 angle 11 64 64 35.00 109.50 angle 62 64 62 60.00 109.50 angle 62 64 63 60.00 109.50 angle 63 64 63 60.00 109.50 angle 62 64 64 60.00 109.50 angle 63 64 64 60.00 109.50 angle 64 64 64 60.00 109.50 angle 12 82 12 35.00 109.50 ############################ ## ## ## Torsional Parameters ## ## ## ############################ torsion 0 62 62 0 torsion 0 62 63 0 torsion 0 62 64 0 torsion 0 63 63 0 10.000 180.0 2 torsion 0 63 64 0 torsion 0 64 64 0 3.000 0.0 3