############################## ## ## ## Force Field Definition ## ## ## ############################## forcefield OPLS ALL-ATOM vdwtype LENNARD-JONES radiusrule GEOMETRIC radiustype SIGMA radiussize DIAMETER epsilonrule GEOMETRIC torsionunit 0.5 vdw-14-use vdw-scale 2.0 chg-14-use chg-scale 2.0 atom 501 405 C "T3 Aromatic carbon" 6 12.011 3 atom 502 405 C "T3 Aromatic carbon" 6 12.011 3 atom 503 405 C "T3 Aromatic carbon" 6 12.011 3 atom 504 405 C "T3 Aromatic carbon" 6 12.011 3 atom 505 405 C "T3 Aromatic carbon" 6 12.011 3 atom 506 405 C "T3 Aromatic carbon" 6 12.011 3 atom 507 410 O "T3 Eter oxigen" 8 16.000 2 atom 508 405 C "T3 Aromatic carbon" 6 12.011 3 atom 509 405 C "T3 Aromatic carbon" 6 12.011 3 atom 510 405 C "T3 Aromatic carbon" 6 12.011 3 atom 511 405 C "T3 Aromatic carbon" 6 12.011 3 atom 512 405 C "T3 Aromatic carbon" 6 12.011 3 atom 513 405 C "T3 Aromatic carbon" 6 12.011 3 atom 514 450 I "T3 Iodine" 53 126.904 1 atom 515 410 O "T3 Fenolic oxigen" 8 16.000 2 atom 516 450 I "T3 Iodine" 53 126.904 1 atom 517 401 C "T3 Aliphatic carbon" 6 12.011 4 atom 518 427 C "T3 Carboxilic carbon" 6 12.011 3 atom 519 428 O "T3 Carboxilic oxigen" 8 16.000 1 atom 520 450 I "T3 Iodine" 53 126.904 1 atom 521 428 O "T3 Carboxilic oxigen" 8 16.000 1 atom 522 406 H "T3 Aromatic hidrogen" 1 1.008 1 atom 523 406 H "T3 Aromatic hidrogen" 1 1.008 1 atom 524 406 H "T3 Aromatic hidrogen" 1 1.008 1 atom 525 406 H "T3 Aromatic hidrogen" 1 1.008 1 atom 526 406 H "T3 Aromatic hidrogen" 1 1.008 1 atom 527 408 H "T3 Phenol H" 1 1.008 1 atom 528 402 H "T3 Aliphatic hidrogen" 1 1.008 1 atom 529 402 H "T3 Aliphatic hidrogen" 1 1.008 1 vdw 401 3.5000 0.0660 vdw 402 2.5000 0.0300 vdw 405 3.5500 0.0700 vdw 406 2.4200 0.0300 vdw 408 0.0000 0.0000 vdw 410 3.0700 0.1700 vdw 431 0.0000 0.0000 vdw 427 3.7500 0.1050 vdw 428 2.9600 0.2100 vdw 430 3.2500 0.1700 vdw 450 4.3000 0.7790 # Charges: Mulliken charges computed with Gaussian94 # Optimized geometry at at MP2/Lanl2DZ charge 501 C -0.557005 charge 502 C 0.650902 charge 503 C -0.571326 charge 504 C -0.197670 charge 505 C 0.300106 charge 506 C -0.290823 charge 507 O -0.561402 charge 508 C 0.438094 charge 509 C -0.256311 charge 510 C -0.558281 charge 511 C 0.544688 charge 512 C -0.321457 charge 513 C -0.238513 charge 514 I 0.182213 charge 515 O -0.635194 charge 516 I 0.172855 charge 517 C -0.475604 charge 518 C 0.450895 charge 519 O -0.646810 charge 520 I 0.164339 charge 521 O -0.612610 charge 522 H 0.252598 charge 523 H 0.211453 charge 524 H 0.274450 charge 525 H 0.311471 charge 526 H 0.230116 charge 527 H 0.405576 charge 528 H 0.166990 charge 529 H 0.166259 Bond 405 405 469.0 1.4000 Bond 405 406 367.0 1.0800 Bond 405 410 450.0 1.3640 Bond 405 450 166.0 2.0500 Bond 405 401 317.0 1.5100 Bond 401 401 268.0 1.5290 Bond 401 402 340.0 1.0900 Bond 401 430 367.0 1.4710 Bond 401 427 317.0 1.5220 Bond 427 428 656.0 1.2500 Bond 430 431 434.0 1.0100 Bond 410 408 553.0 0.9450 Angle 405 405 405 63.00 120.00 Angle 405 405 406 35.00 120.00 Angle 405 405 410 70.00 120.00 Angle 405 405 450 35.00 120.00 Angle 401 405 405 70.00 120.00 Angle 401 401 405 63.00 114.00 Angle 402 401 405 33.00 107.80 Angle 401 401 402 37.50 110.70 Angle 402 401 402 33.00 107.80 Angle 401 401 430 80.00 111.20 Angle 401 401 427 63.00 111.10 Angle 427 401 430 80.00 111.20 Angle 402 401 430 35.00 109.50 Angle 402 401 427 35.00 109.50 Angle 401 430 431 35.00 109.50 Angle 431 430 431 35.00 109.50 Angle 405 410 408 35.00 113.00 Angle 401 427 428 70.00 117.00 Angle 428 427 428 80.00 126.00 Angle 405 410 405 100.00 123.13 Angle 405 401 427 63.00 109.47 Torsion 405 405 405 405 7.250 180.0 2 Torsion 405 405 405 406 7.250 180.0 2 Torsion 406 405 405 410 7.250 180.0 2 Torsion 410 405 405 405 7.250 180.0 2 Torsion 405 405 405 450 7.250 180.0 2 Torsion 406 405 405 450 7.250 180.0 2 Torsion 450 405 405 410 7.250 180.0 2 Torsion 410 405 405 450 7.250 180.0 2 Torsion 401 405 405 405 7.250 180.0 2 Torsion 401 405 405 406 7.250 180.0 2 Torsion 401 401 405 405 Torsion 405 405 401 402 Torsion 405 401 401 430 0.845 0.0 1 -0.962 180.0 2 0.713 0.0 3 Torsion 405 401 401 427 -1.697 0.0 1 -0.456 180.0 2 0.585 0.0 3 Torsion 402 401 430 401 0.366 0.0 3 Torsion 402 401 401 427 -0.225 0.0 3 Torsion 402 401 401 402 0.318 0.0 3 Torsion 401 401 430 431 0.347 0.0 3 Torsion 427 401 430 431 0.347 0.0 3 Torsion 402 401 430 431 0.261 0.0 3 Torsion 401 401 427 428 0.820 180.0 2 Torsion 430 401 427 428 Torsion 402 401 427 428 Torsion 406 405 405 406 7.250 180.0 2 Torsion 405 405 410 408 1.682 180.0 2 Torsion 405 401 401 402 0.462 0.0 3 Torsion 402 401 401 430 0.384 0.0 3 Torsion 405 405 410 405 7.250 23.6 2 Torsion 405 405 401 427 Torsion 405 401 427 428 0.820 180.0 2