; Derived from parsing of trp1.top - manual 6/24/04 [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 yes 0.5 0.5 ; oplsaa combination rules [ atomtypes ] opls_135 CT 12.01100 -0.180 A 3.50000e-01 2.76144e-01 opls_140 HC 1.00800 0.060 A 2.50000e-01 1.25520e-01 opls_145 CA 12.01100 -0.115 A 3.55000e-01 2.92880e-01 opls_146 HA 1.00800 0.115 A 2.42000e-01 1.25520e-01 opls_500 C* 12.01100 0.075 A 3.55000e-01 2.92880e-01 opls_501 CB 12.01100 -0.055 A 3.55000e-01 2.92880e-01 opls_502 CN 12.01100 0.130 A 3.55000e-01 2.92880e-01 opls_503 NA 14.00670 -0.570 A 3.25000e-01 7.11280e-01 opls_504 H 1.00800 0.420 A 0.00000e+00 0.00000e+00 opls_135m CT 12.01100 0.000 A 3.50000e-01 0.00000e+00 opls_140m HC 1.00800 0.000 A 2.50000e-01 0.00000e+00 opls_145m CA 12.01100 0.000 A 3.55000e-01 0.00000e+00 opls_146m HA 1.00800 0.000 A 2.42000e-01 0.00000e+00 opls_500m C* 12.01100 0.000 A 3.55000e-01 0.00000e+00 opls_501m CB 12.01100 0.000 A 3.55000e-01 0.00000e+00 opls_502m CN 12.01100 0.000 A 3.55000e-01 0.00000e+00 opls_503m NA 14.00670 0.000 A 3.25000e-01 0.00000e+00 opls_504m H 1.00800 0.000 A 0.00000e+00 0.00000e+00 [ bondtypes ] ; i j func b0 kb CT HC 1 0.10900 284512.0 ; C* CT 1 0.14950 265265.6 ; CA CA 1 0.14000 392459.2 ; CA HA 1 0.10800 307105.6 ; C* CA 1 0.13520 456892.8 ; CA CB 1 0.14000 392459.2 ; CA CN 1 0.14000 392459.2 ; CA NA 1 0.13810 357313.6 ; H NA 1 0.10100 363171.2 ; C* CB 1 0.14590 324678.4 ; CB CN 1 0.14190 374049.6 ; CN NA 1 0.13800 358150.4 ; [ angletypes ] HC CT HC 1 107.800 276.144 ; C* CT HC 1 109.500 292.88 ; CA CA CA 1 120.000 527.184 ; CA CA HA 1 120.000 292.88 ; CA CA CB 1 120.000 527.184 ; CA CA CN 1 120.000 711.28 ; C* CA HA 1 120.000 292.88 ; HA CA CB 1 120.000 292.88 ; HA CA CN 1 120.000 292.88 ; HA CA NA 1 121.600 292.88 ; C* CA NA 1 108.700 585.76 ; CT C* CA 1 125.000 585.76 ; CT C* CB 1 128.600 585.76 ; CA C* CB 1 106.400 711.28 ; CA C* CB 1 106.400 711.28 ; C* CB CA 1 134.900 711.28 ; CA CB CN 1 116.200 711.28 ; C* CB CN 1 108.800 711.28 ; CA CN CB 1 122.700 711.28 ; CA CN NA 1 132.800 585.76 ; CB CN NA 1 104.400 585.76 ; CA NA H 1 120.000 292.88 ; CA NA CN 1 111.600 585.76 ; H NA CN 1 123.100 292.88 ; [ dihedraltypes ] CA CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HC CT C* CA 3 -2.00832 -6.02496 0.00000 8.03328 0.00000 0.00000 ; HC CT C* CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; CA CA CA CA 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA CA CA 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA CA HA 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; CA CA CA CB 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA CA CB 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; CA CA CA CN 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA CA CN 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA C* CT 3 109.2020 0.00000 -109.2020 0.00000 0.00000 0.00000 ; HA CA C* CB 3 109.2020 0.00000 -109.2020 0.00000 0.00000 0.00000 ; NA CA C* CT 3 109.2020 0.00000 -109.2020 0.00000 0.00000 0.00000 ; NA CA C* CB 3 109.2020 0.00000 -109.2020 0.00000 0.00000 0.00000 ; CA CA CB C* 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; CA CA CB CN 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; CA CA CN CB 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; CA CA CN NA 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA CB C* 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; HA CA CB CN 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; HA CA CN CB 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA CN NA 3 60.66800 0.00000 -60.66800 0.00000 0.00000 0.00000 ; HA CA NA H 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ; HA CA NA CN 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ; C* CA NA H 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ; C* CA NA CN 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ; CT C* CB CA 3 28.03280 0.00000 -28.03280 0.00000 0.00000 0.00000 ; CT C* CB CN 3 28.03280 0.00000 -28.03280 0.00000 0.00000 0.00000 ; CA C* CB CA 3 28.03280 0.00000 -28.03280 0.00000 0.00000 0.00000 ; CA C* CB CN 3 28.03280 0.00000 -28.03280 0.00000 0.00000 0.00000 ; CA CB CN CA 3 50.20800 0.00000 -50.20800 0.00000 0.00000 0.00000 ; CA CB CN NA 3 50.20800 0.00000 -50.20800 0.00000 0.00000 0.00000 ; C* CB CN CA 3 50.20800 0.00000 -50.20800 0.00000 0.00000 0.00000 ; C* CB CN NA 3 50.20800 0.00000 -50.20800 0.00000 0.00000 0.00000 ; CA CN NA CA 3 25.52240 0.00000 -25.52240 0.00000 0.00000 0.00000 ; CA CN NA H 3 25.52240 0.00000 -25.52240 0.00000 0.00000 0.00000 ; CB CN NA CA 3 25.52240 0.00000 -25.52240 0.00000 0.00000 0.00000 ; CB CN NA H 3 25.52240 0.00000 -25.52240 0.00000 0.00000 0.00000 ; [ atomtypes ] opls_111 OW 15.99940 0.000 A 3.15061e-01 6.363864e-01 opls_112 HW 1.00800 0.000 A 0.00000e-01 0.000000e-01 [ moleculetype ] ; molname nrexcl SOL 1 [ atoms ] 1 opls_111 1 SOL OW 1 -0.834 2 opls_112 1 SOL HW1 1 0.417 3 opls_112 1 SOL HW2 1 0.417 [ settles ] ; i j funct length 1 1 0.09572 0.15139 ;[ constraints ] ; i j funct length ;1 2 1 0.09572 ;1 3 1 0.09572 ;2 3 1 0.15139 ; added by mrshirts 6/9/03 [ exclusions ] 1 2 3 2 1 3 3 1 2 [ moleculetype ] ; Name nrexcl Trp_Side_Chain 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 opls_135 1 TRPB CB 1 -0.1800 12.0110 opls_135m 0.0000 12.0110 2 opls_140 1 TRPB HB1 1 0.0600 1.0080 opls_140m 0.0000 1.0080 3 opls_140 1 TRPB HB2 1 0.0600 1.0080 opls_140m 0.0000 1.0080 4 opls_140 1 TRPB HB3 1 0.0600 1.0080 opls_140m 0.0000 1.0080 5 opls_500 1 TRPB CG 2 0.0750 12.0110 opls_500m 0.0000 12.0110 6 opls_145 1 TRPB CD1 3 -0.1150 12.0110 opls_145m 0.0000 12.0110 7 opls_146 1 TRPB HD1 3 0.1150 1.0080 opls_146m 0.0000 1.0080 8 opls_501 1 TRPB CD2 4 -0.0550 12.0110 opls_501m 0.0000 12.0110 9 opls_503 1 TRPB NE1 5 -0.5700 14.0067 opls_503m 0.0000 14.0067 10 opls_504 1 TRPB HE1 5 0.4200 1.0080 opls_504m 0.0000 1.0080 11 opls_502 1 TRPB CE2 6 0.1300 12.0110 opls_502m 0.0000 12.0110 12 opls_145 1 TRPB CE3 7 -0.1150 12.0110 opls_145m 0.0000 12.0110 13 opls_146 1 TRPB HE3 7 0.1150 1.0080 opls_146m 0.0000 1.0080 14 opls_145 1 TRPB CZ2 8 -0.1150 12.0110 opls_145m 0.0000 12.0110 15 opls_146 1 TRPB HZ2 8 0.1150 1.0080 opls_146m 0.0000 1.0080 16 opls_145 1 TRPB CZ3 9 -0.1150 12.0110 opls_145m 0.0000 12.0110 17 opls_146 1 TRPB HZ3 9 0.1150 1.0080 opls_146m 0.0000 1.0080 18 opls_145 1 TRPB CH2 10 -0.1150 12.0110 opls_145m 0.0000 12.0110 19 opls_146 1 TRPB HH2 10 0.1150 1.0080 opls_146m 0.0000 1.0080 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 3 1 1 4 1 1 5 1 5 6 1 5 8 1 6 7 1 6 9 1 8 11 1 8 12 1 9 10 1 9 11 1 11 14 1 12 13 1 12 16 1 14 15 1 14 18 1 16 17 1 16 18 1 18 19 1 [ pairs ] ; ai aj funct c0 c1 c2 c3 1 7 1 1 9 1 1 11 1 1 12 1 2 6 1 2 8 1 3 6 1 3 8 1 4 6 1 4 8 1 5 10 1 5 13 1 5 14 1 5 16 1 6 12 1 6 14 1 7 8 1 7 11 1 8 10 1 8 15 1 8 17 1 8 18 1 9 12 1 9 15 1 9 18 1 10 14 1 11 13 1 11 16 1 11 19 1 12 14 1 12 19 1 13 18 1 14 17 1 15 16 1 ;; add h14 pairs 7 10 1 13 17 1 17 19 1 19 15 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 2 1 3 1 2 1 4 1 2 1 5 1 3 1 4 1 3 1 5 1 4 1 5 1 1 5 6 1 1 5 8 1 6 5 8 1 5 6 7 1 5 6 9 1 7 6 9 1 5 8 11 1 5 8 12 1 11 8 12 1 6 9 10 1 6 9 11 1 10 9 11 1 8 11 9 1 8 11 14 1 9 11 14 1 8 12 13 1 8 12 16 1 13 12 16 1 11 14 15 1 11 14 18 1 15 14 18 1 12 16 17 1 12 16 18 1 17 16 18 1 14 18 16 1 14 18 19 1 16 18 19 1 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 c4 c5 2 1 5 6 3 2 1 5 8 3 3 1 5 6 3 3 1 5 8 3 4 1 5 6 3 4 1 5 8 3 1 5 6 7 3 1 5 6 9 3 8 5 6 7 3 8 5 6 9 3 1 5 8 11 3 1 5 8 12 3 6 5 8 11 3 6 5 8 12 3 5 6 9 10 3 5 6 9 11 3 7 6 9 10 3 7 6 9 11 3 5 8 11 9 3 5 8 11 14 3 12 8 11 9 3 12 8 11 14 3 5 8 12 13 3 5 8 12 16 3 11 8 12 13 3 11 8 12 16 3 6 9 11 8 3 6 9 11 14 3 10 9 11 8 3 10 9 11 14 3 8 11 14 15 3 8 11 14 18 3 9 11 14 15 3 9 11 14 18 3 8 12 16 17 3 8 12 16 18 3 13 12 16 17 3 13 12 16 18 3 11 14 18 16 3 11 14 18 19 3 15 14 18 16 3 15 14 18 19 3 12 16 18 14 3 12 16 18 19 3 17 16 18 14 3 17 16 18 19 3 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 8 6 5 1 1 180.0 9.2048 2 180.0 9.2048 2; improper_Z_CA_X_Y 9 5 6 7 1 180.0 9.2048 2 180.0 9.2048 2; improper_Z_CA_X_Y 5 12 8 11 1 180.0 9.2048 2 180.0 9.2048 2; improper_Z_CA_X_Y 11 6 9 10 1 180.0 8.3680 2 180.0 8.3680 2; improper_Z_N_X_Y 9 8 11 14 1 180.0 9.2048 2 180.0 9.2048 2; improper_Z_CA_X_Y 8 16 12 13 1 180.0 9.2048 2 180.0 9.2048 2; improper_Z_CA_X_Y 18 11 14 15 1 180.0 9.2048 2 180.0 9.2048 2; improper_Z_CA_X_Y 12 18 16 17 1 180.0 4.6024 2 180.0 4.6024 2; improper_Z_CA_X_Y 18 12 16 17 1 180.0 4.6024 2 180.0 4.6024 2; improper_Z_CA_X_Y 14 16 18 19 1 180.0 4.6024 2 180.0 4.6024 2; improper_Z_CA_X_Y 16 14 18 19 1 180.0 4.6024 2 180.0 4.6024 2; improper_Z_CA_X_Y [ system ] ; Name Tryptophan Side Chain Analog [ molecules ] ; Compound #mols Trp_Side_Chain 1 SOL 891