* Toppar stream file generated by * CHARMM General Force Field (CGenFF) program version 1.0.0 * For use with CGenFF version 3.0.1 * read rtf card append * Topologies generated by * CHARMM General Force Field (CGenFF) program version 1.0.0 * 36 1 ! "penalty" is the highest penalty score of the associated parameters. ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. RESI Molecu -3.000 ! param penalty= 443.000 ; charge penalty= 203.396 GROUP ! CHARGE CH_PENALTY ATOM C1 CG2R61 -0.204 ! 6.998 ATOM C2 CG2R61 -0.121 ! 10.387 ATOM C3 CG2R61 0.193 ! 127.615 ATOM C4 CG2R61 -0.121 ! 10.387 ATOM C5 CG2R61 -0.204 ! 6.998 ATOM C6 CG2R61 -0.398 ! 0.000 ATOM H1 HGR61 0.210 ! 0.000 ATOM H2 HGR61 0.115 ! 0.800 ATOM H3 HGR61 0.115 ! 0.800 ATOM H4 HGR61 0.210 ! 0.000 ATOM N1 NG2D1 -0.193 ! 139.702 ATOM N2 NG2D1 -0.367 ! 203.396 ATOM C7 CG2R51 0.404 ! 200.906 ATOM C8 CG2R51 -0.003 ! 94.220 ATOM C9 CG2R52 0.251 ! 92.569 ATOM N3 NG2R51 0.206 ! 78.283 ATOM N4 NG2R50 -0.530 ! 44.563 ATOM O1 OG311 -0.525 ! 66.108 ATOM H5 HGP1 0.420 ! 5.130 ATOM C10 CG2O3 0.552 ! 86.175 ATOM O2 OG2D2 -0.760 ! 4.985 ATOM C11 CG2R61 0.104 ! 67.045 ATOM C12 CG2R61 -0.116 ! 4.624 ATOM C13 CG2R61 -0.116 ! 4.624 ATOM C14 CG2R61 -0.205 ! 2.131 ATOM H6 HGR61 0.115 ! 0.250 ATOM C15 CG2R61 -0.205 ! 2.131 ATOM H7 HGR61 0.115 ! 0.250 ATOM C16 CG2R61 -0.398 ! 0.000 ATOM H8 HGR61 0.210 ! 0.000 ATOM H9 HGR61 0.210 ! 0.000 ATOM S1 SG3O1 1.348 ! 0.000 ATOM O3 OG2P1 -0.650 ! 0.000 ATOM O4 OG2P1 -0.650 ! 0.000 ATOM S2 SG3O1 1.348 ! 0.000 ATOM O5 OG2P1 -0.650 ! 0.000 ATOM O6 OG2P1 -0.650 ! 0.000 ATOM O7 OG2P1 -0.650 ! 0.000 ATOM O8 OG2D2 -0.760 ! 4.985 ATOM O9 OG2P1 -0.650 ! 0.000 BOND C1 C2 BOND C1 C6 BOND C1 H1 BOND C2 C3 BOND C2 H2 BOND C3 C4 BOND C3 N1 BOND C4 C5 BOND C4 H3 BOND C5 C6 BOND C5 H4 BOND C6 S1 BOND N1 N2 BOND N2 C7 BOND C7 C8 BOND C7 C9 BOND C8 N3 BOND C8 O1 BOND C9 N4 BOND C9 C10 BOND N3 N4 BOND N3 C11 BOND O1 H5 BOND C10 O2 BOND C10 O8 BOND C11 C12 BOND C11 C13 BOND C12 C14 BOND C12 H6 BOND C13 C15 BOND C13 H7 BOND C14 C16 BOND C14 H8 BOND C15 C16 BOND C15 H9 BOND C16 S2 BOND S1 O3 BOND S1 O4 BOND S1 O9 BOND S2 O5 BOND S2 O6 BOND S2 O7 IMPR C10 O8 O2 C9 END read param card flex append * Parameters generated by analogy by * CHARMM General Force Field (CGenFF) program version 1.0.0 * ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. BONDS CG2O3 CG2R52 200.00 1.5000 ! Molecu , from CG2O3 CG2R61, penalty= 45 CG2R51 NG2D1 500.00 1.3100 ! Molecu , from CG2N1 NG2D1, penalty= 175 CG2R51 OG311 334.30 1.4110 ! Molecu , from CG2R61 OG311, penalty= 45 CG2R61 NG2D1 305.00 1.4140 ! Molecu , from CG2R61 NG2S1, penalty= 160 CG2R61 NG2R51 400.00 1.3900 ! Molecu , from CG2R61 NG2S3, penalty= 50 NG2D1 NG2D1 500.00 1.2760 ! Molecu , from CG2DC1 NG2D1, penalty= 400 ANGLES CG2R52 CG2O3 OG2D2 40.00 116.00 50.00 2.35300 ! Molecu , from CG2R61 CG2O3 OG2D2, penalty= 8.5 CG2R51 CG2R51 NG2D1 60.80 127.50 ! Molecu , from CG2R51 CG2R53 OG2D1, penalty= 64 CG2R51 CG2R51 OG311 120.00 111.00 ! Molecu , from CG2R51 CG2R51 NG3P2, penalty= 39 CG2R52 CG2R51 NG2D1 60.80 127.50 ! Molecu , from CG2R51 CG2R53 OG2D1, penalty= 66 NG2R51 CG2R51 OG311 45.80 124.00 ! Molecu , from CG321 CG2R51 NG2R51, penalty= 45 CG2O3 CG2R52 CG2R51 45.80 130.00 ! Molecu , from CG2R51 CG2R51 CG321, penalty= 80 CG2O3 CG2R52 NG2R50 45.80 120.00 ! Molecu , from CG321 CG2R51 NG2R50, penalty= 80 CG2R61 CG2R61 NG2D1 40.00 120.00 35.00 2.41620 ! Molecu , from CG2R61 CG2R61 NG2S1, penalty= 16 CG2R61 CG2R61 NG2R51 60.00 121.00 ! Molecu , from CG2R61 CG2R61 NG2S3, penalty= 5 CG2R51 NG2D1 NG2D1 100.00 115.00 ! Molecu , from CG2D1 NG2D1 NG2S1, penalty= 82 CG2R61 NG2D1 NG2D1 100.00 115.00 ! Molecu , from CG2D1 NG2D1 NG2S1, penalty= 82 CG2R51 NG2R51 CG2R61 70.00 127.10 ! Molecu , from CG2R51 NG2R51 CG321, penalty= 71 CG2R61 NG2R51 NG2R50 70.00 117.90 ! Molecu , from CG321 NG2R51 NG2R50, penalty= 71 CG2R51 OG311 HGP1 65.00 108.00 ! Molecu , from CG2R61 OG311 HGP1, penalty= 8.5 DIHEDRALS OG2D2 CG2O3 CG2R52 CG2R51 3.1000 2 180.00 ! Molecu , from OG2D2 CG2O3 CG2R61 CG2R61, penalty= 93.5 OG2D2 CG2O3 CG2R52 NG2R50 3.1000 2 180.00 ! Molecu , from OG2D2 CG2O3 CG2R61 CG2R61, penalty= 130 CG2R52 CG2R51 CG2R51 OG311 0.4100 1 180.00 ! Molecu , from CG2R51 CG2R51 CG2R53 OG3C51, penalty= 59.6 NG2D1 CG2R51 CG2R51 NG2R51 14.0000 2 180.00 ! Molecu , from NG2R50 CG2R51 CG2R51 NG2R51, penalty= 45 NG2D1 CG2R51 CG2R51 OG311 3.0000 2 180.00 ! Molecu , from CG321 CG2R51 CG2R51 NG2R50, penalty= 90 CG2R51 CG2R51 CG2R52 CG2O3 15.0000 2 180.00 ! Molecu , from CG2R51 CG2R51 CG2R51 CG2R51, penalty= 75.5 NG2D1 CG2R51 CG2R52 CG2O3 3.0000 2 180.00 ! Molecu , from CG321 CG2R51 CG2R51 NG2R50, penalty= 125 NG2D1 CG2R51 CG2R52 NG2R50 9.5000 2 180.00 ! Molecu , from NG2R50 CG2R52 CG2R52 NG2R50, penalty= 50 CG2R51 CG2R51 NG2D1 NG2D1 1.2000 2 180.00 ! Molecu , from CG2R61 CG2R61 NG2S1 CG2O1, penalty= 346.5 CG2R52 CG2R51 NG2D1 NG2D1 1.2000 2 180.00 ! Molecu , from CG2R61 CG2R61 NG2S1 CG2O1, penalty= 346.5 CG2R51 CG2R51 NG2R51 CG2R61 3.0000 2 180.00 ! Molecu , from CG2R51 CG2R51 NG2RC0 CG2R61, penalty= 40 OG311 CG2R51 NG2R51 CG2R61 3.0000 2 180.00 ! Molecu , from CG321 CG2R51 NG2R51 CG2R53, penalty= 97 OG311 CG2R51 NG2R51 NG2R50 3.0000 2 180.00 ! Molecu , from CG321 CG2R51 NG2R51 CG2R53, penalty= 94.5 CG2R51 CG2R51 OG311 HGP1 0.9900 2 180.00 ! Molecu , from CG2R61 CG2R61 OG311 HGP1, penalty= 93.5 NG2R51 CG2R51 OG311 HGP1 0.9900 2 180.00 ! Molecu , from CG2R61 CG2R61 OG311 HGP1, penalty= 132 CG2O3 CG2R52 NG2R50 NG2R51 12.0000 2 180.00 ! Molecu , from CG2R51 CG2R52 NG2R50 NG2R51, penalty= 70.5 CG2R61 CG2R61 CG2R61 NG2D1 3.1000 2 180.00 ! Molecu , from CG2R61 CG2R61 CG2R61 NG2S1, penalty= 16 CG2R61 CG2R61 CG2R61 NG2R51 5.0000 2 180.00 ! Molecu , from CG2R61 CG2R61 CG2R61 NG2S3, penalty= 5 NG2D1 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! Molecu , from NG2S1 CG2R61 CG2R61 HGR61, penalty= 16 NG2R51 CG2R61 CG2R61 HGR61 2.4000 2 180.00 ! Molecu , from NG2S3 CG2R61 CG2R61 HGR61, penalty= 5 CG2R61 CG2R61 NG2D1 NG2D1 1.2000 2 180.00 ! Molecu , from CG2R61 CG2R61 NG2S1 CG2O1, penalty= 253 CG2R61 CG2R61 NG2R51 CG2R51 1.2000 2 180.00 ! Molecu , from CG2R61 CG2R61 NG2S1 CG2O1, penalty= 170 CG2R61 CG2R61 NG2R51 NG2R50 1.2000 2 180.00 ! Molecu , from CG2R61 CG2R61 NG2S1 CG2O1, penalty= 193 CG2R51 NG2D1 NG2D1 CG2R61 12.0000 2 180.00 ! Molecu , from CG2R61 CG2DC1 NG2D1 NG2S1, penalty= 443 CG2R52 NG2R50 NG2R51 CG2R61 8.5000 2 180.00 ! Molecu , from CG2R52 NG2R50 NG2R51 CG2RC0, penalty= 47.5 IMPROPERS CG2O3 OG2D2 OG2D2 CG2R52 96.0000 0 0.00 ! Molecu , from CG2O3 OG2D2 OG2D2 CG2R61, penalty= 4.5 END RETURN