* Toppar stream file generated by * CHARMM General Force Field (CGenFF) program version 2.4.0 * For use with CGenFF version 4.4 * read rtf card append * Topologies generated by * CHARMM General Force Field (CGenFF) program version 2.4.0 * 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 ***** 2.000 ! param penalty= 122.000 ; charge penalty= 110.537 GROUP ! CHARGE CH_PENALTY ATOM N1 NG2P1 -0.763 ! 31.864 ATOM C1 CG2N1 2.316 ! 81.597 ATOM N2 NG2O1 -1.473 ! 110.537 ATOM C2 CG2N1 2.338 ! 84.728 ATOM N3 NG2P1 -0.501 ! 40.354 ATOM C3 CG2R61 1.296 ! 28.149 ATOM C4 CG2R61 -0.727 ! 8.731 ATOM C5 CG2R61 -0.106 ! 1.789 ATOM C6 CG2R61 -0.115 ! 0.000 ATOM C7 CG2R61 -0.106 ! 1.789 ATOM C8 CG2R61 -0.727 ! 8.731 ATOM N4 NG2D1 -1.024 ! 39.561 ATOM C9 CG2N2 0.508 ! 51.455 ATOM C10 CG311 0.074 ! 41.393 ATOM N5 NG301 -0.541 ! 19.133 ATOM C11 CG321 0.057 ! 12.295 ATOM C12 CG321 0.035 ! 0.190 ATOM N6 NG301 -0.647 ! 2.130 ATOM C13 CG321 0.040 ! 0.300 ATOM C14 CG321 0.049 ! 2.130 ATOM O OG311 -0.651 ! 0.300 ATOM C15 CG321 0.035 ! 0.190 ATOM C16 CG321 0.057 ! 12.295 ATOM C17 CG331 -0.267 ! 7.897 ATOM N7 NG2D1 -1.035 ! 41.632 ATOM H1 HGP2 0.460 ! 15.777 ATOM H2 HGP2 0.460 ! 15.777 ATOM H3 HGP2 0.304 ! 15.777 ATOM H4 HGR61 0.225 ! 0.000 ATOM H5 HGR61 0.115 ! 0.000 ATOM H6 HGR61 0.115 ! 0.000 ATOM H7 HGR61 0.115 ! 0.000 ATOM H8 HGR61 0.225 ! 0.000 ATOM H9 HGA1 0.090 ! 3.173 ATOM H10 HGA2 0.090 ! 0.030 ATOM H11 HGA2 0.090 ! 0.030 ATOM H12 HGA2 0.090 ! 0.000 ATOM H13 HGA2 0.090 ! 0.000 ATOM H14 HGA2 0.090 ! 0.000 ATOM H15 HGA2 0.090 ! 0.000 ATOM H16 HGA2 0.090 ! 0.000 ATOM H17 HGA2 0.090 ! 0.000 ATOM H18 HGP1 0.419 ! 0.000 ATOM H19 HGA2 0.090 ! 0.000 ATOM H20 HGA2 0.090 ! 0.000 ATOM H21 HGA2 0.090 ! 0.030 ATOM H22 HGA2 0.090 ! 0.030 ATOM H23 HGA3 0.090 ! 0.483 ATOM H24 HGA3 0.090 ! 0.483 ATOM H25 HGA3 0.090 ! 0.483 BOND H6 C6 BOND H7 C7 BOND H25 C17 BOND C6 C7 BOND C6 C5 BOND C7 C8 BOND H24 C17 BOND H5 C5 BOND C5 C4 BOND C8 H8 BOND C8 C3 BOND C17 H23 BOND C17 C10 BOND H12 C12 BOND H9 C10 BOND C4 C3 BOND C4 H4 BOND C3 N3 BOND C10 C9 BOND C10 N5 BOND N4 C9 BOND N4 C2 BOND H13 C12 BOND N3 C2 BOND N3 H3 BOND H10 C11 BOND C12 C11 BOND C12 N6 BOND C9 N7 BOND C2 N2 BOND H19 C15 BOND C11 N5 BOND C11 H11 BOND N7 C1 BOND N2 C1 BOND N6 C15 BOND N6 C13 BOND N5 C16 BOND C1 N1 BOND C15 C16 BOND C15 H20 BOND N1 H2 BOND N1 H1 BOND H14 C13 BOND H16 C14 BOND C16 H21 BOND C16 H22 BOND C13 C14 BOND C13 H15 BOND C14 H17 BOND C14 O BOND O H18 IMPR C1 N7 N2 N1 IMPR C2 N4 N2 N3 IMPR C9 N7 N4 C10 END read param card flex append * Parameters generated by analogy by * CHARMM General Force Field (CGenFF) program version 2.4.0 * ! 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 CG2N1 NG2O1 500.00 1.3100 ! ***** , from CG2N1 NG2D1, penalty= 80 CG2N2 CG311 280.00 1.5000 ! ***** , from CG2N2 CG331, penalty= 10 CG311 NG301 200.00 1.4500 ! ***** , from CG321 NG301, penalty= 4 ANGLES NG2D1 CG2N1 NG2O1 70.00 132.00 ! ***** , from NG2D1 CG2N2 NG2D1, penalty= 13 NG2D1 CG2N1 NG2P1 52.00 120.00 90.00 2.36420 ! ***** , from NG2P1 CG2N1 NG2P1, penalty= 28 NG2O1 CG2N1 NG2P1 52.00 120.00 90.00 2.36420 ! ***** , from NG2P1 CG2N1 NG2P1, penalty= 28 CG311 CG2N2 NG2D1 110.00 117.90 ! ***** , from CG331 CG2O1 NG2D1, penalty= 16.5 CG2N2 CG311 CG331 52.00 108.00 ! ***** , from CG2O2 CG311 CG331, penalty= 9.5 CG2N2 CG311 NG301 43.70 110.00 ! ***** , from CG2O2 CG311 NG321, penalty= 11.3 CG2N2 CG311 HGA1 50.00 109.50 ! ***** , from CG2O5 CG311 HGA1, penalty= 9 CG331 CG311 NG301 73.00 113.20 ! ***** , from CG331 CG311 NG321, penalty= 1.8 NG301 CG311 HGA1 32.40 109.50 50.00 2.14000 ! ***** , from NG321 CG311 HGA1, penalty= 1.8 CG2N1 NG2D1 CG2N2 70.00 114.80 ! ***** , from CG2N2 NG2D1 CG2O1, penalty= 11 CG2N1 NG2O1 CG2N1 65.00 116.00 ! ***** , from CG2R61 NG2O1 OG2N1, penalty= 87 CG2N1 NG2P1 CG2R61 47.30 121.40 ! ***** , from CG2R61 NG2P1 CG2R64, penalty= 27 CG311 NG301 CG321 70.00 112.00 ! ***** , from CG321 NG301 CG321, penalty= 0.6 DIHEDRALS NG2O1 CG2N1 NG2D1 CG2N2 5.4104 2 0.00 ! ***** , from NG2D1 CG2N2 NG2D1 CG2O1, penalty= 24 NG2P1 CG2N1 NG2D1 CG2N2 5.4104 2 0.00 ! ***** , from NG2D1 CG2N2 NG2D1 CG2O1, penalty= 42 NG2D1 CG2N1 NG2O1 CG2N1 5.4104 2 0.00 ! ***** , from NG2D1 CG2N2 NG2D1 CG2O1, penalty= 96 NG2P1 CG2N1 NG2O1 CG2N1 5.4104 2 0.00 ! ***** , from NG2D1 CG2N2 NG2D1 CG2O1, penalty= 122 NG2D1 CG2N1 NG2P1 CG2R61 5.4104 2 0.00 ! ***** , from NG2D1 CG2N2 NG2D1 CG2O1, penalty= 95 NG2D1 CG2N1 NG2P1 HGP2 2.2500 2 180.00 ! ***** , from NG2P1 CG2N1 NG2P1 HGP2, penalty= 28 NG2O1 CG2N1 NG2P1 CG2R61 1.8800 2 180.00 ! ***** , from NG2S1 CG2O6 NG2D1 CG2R64, penalty= 95 NG2O1 CG2N1 NG2P1 HGP2 2.2500 2 180.00 ! ***** , from NG2P1 CG2N1 NG2P1 HGP2, penalty= 28 NG2D1 CG2N2 CG311 CG331 0.0000 1 0.00 ! ***** , from NG2S1 CG2O1 CG311 CG331, penalty= 31 NG2D1 CG2N2 CG311 NG301 0.6000 1 0.00 ! ***** , from NG2S1 CG2O1 CG314 NG3P3, penalty= 68.9 NG2D1 CG2N2 CG311 HGA1 0.0000 3 0.00 ! ***** , from NG2D1 CG2O1 CG331 HGA3, penalty= 26 CG311 CG2N2 NG2D1 CG2N1 3.8319 1 180.00 ! ***** , from CG331 CG2O1 NG2D1 CG2R61, penalty= 39.5 CG311 CG2N2 NG2D1 CG2N1 1.9865 2 180.00 ! ***** , from CG331 CG2O1 NG2D1 CG2R61, penalty= 39.5 CG311 CG2N2 NG2D1 CG2N1 0.9745 3 0.00 ! ***** , from CG331 CG2O1 NG2D1 CG2R61, penalty= 39.5 CG311 CG2N2 NG2D1 CG2N1 1.7523 4 0.00 ! ***** , from CG331 CG2O1 NG2D1 CG2R61, penalty= 39.5 CG311 CG2N2 NG2D1 CG2N1 1.3108 5 180.00 ! ***** , from CG331 CG2O1 NG2D1 CG2R61, penalty= 39.5 CG311 CG2N2 NG2D1 CG2N1 0.4805 6 0.00 ! ***** , from CG331 CG2O1 NG2D1 CG2R61, penalty= 39.5 NG2D1 CG2N2 NG2D1 CG2N1 5.4104 2 0.00 ! ***** , from NG2D1 CG2N2 NG2D1 CG2O1, penalty= 11 CG2R61 CG2R61 CG2R61 NG2P1 3.1000 2 180.00 ! ***** , from CG2R64 CG2R61 CG2R61 NG2P1, penalty= 4 CG2R61 CG2R61 NG2P1 CG2N1 0.6000 2 180.00 ! ***** , from CG2R61 CG2R61 NG2P1 CG2R64, penalty= 27 CG2N2 CG311 CG331 HGA3 0.2000 3 0.00 ! ***** , from CG2O2 CG311 CG331 HGA3, penalty= 9.5 NG301 CG311 CG331 HGA3 0.1600 3 0.00 ! ***** , from NG321 CG311 CG331 HGA3, penalty= 1.8 CG2N2 CG311 NG301 CG321 2.0000 1 0.00 ! ***** , from CG2O2 CG321 NG311 CG321, penalty= 18.5 CG2N2 CG311 NG301 CG321 1.8000 2 0.00 ! ***** , from CG2O2 CG321 NG311 CG321, penalty= 18.5 CG2N2 CG311 NG301 CG321 0.5000 3 0.00 ! ***** , from CG2O2 CG321 NG311 CG321, penalty= 18.5 CG331 CG311 NG301 CG321 1.4200 1 180.00 ! ***** , from CG321 CG321 NG301 CG321, penalty= 4.9 CG331 CG311 NG301 CG321 0.8200 2 0.00 ! ***** , from CG321 CG321 NG301 CG321, penalty= 4.9 CG331 CG311 NG301 CG321 1.0200 3 0.00 ! ***** , from CG321 CG321 NG301 CG321, penalty= 4.9 HGA1 CG311 NG301 CG321 0.1000 3 0.00 ! ***** , from HGA2 CG321 NG301 CG321, penalty= 4 NG301 CG321 CG321 NG301 0.1600 1 180.00 ! ***** , from CG321 CG321 CG321 NG301, penalty= 39 NG301 CG321 CG321 NG301 0.3900 2 0.00 ! ***** , from CG321 CG321 CG321 NG301, penalty= 39 NG301 CG321 CG321 OG311 0.2000 3 0.00 ! ***** , from OG311 CG311 CG321 NG301, penalty= 4 CG321 CG321 NG301 CG311 1.4200 1 180.00 ! ***** , from CG321 CG321 NG301 CG321, penalty= 0.6 CG321 CG321 NG301 CG311 0.8200 2 0.00 ! ***** , from CG321 CG321 NG301 CG321, penalty= 0.6 CG321 CG321 NG301 CG311 1.0200 3 0.00 ! ***** , from CG321 CG321 NG301 CG321, penalty= 0.6 HGA2 CG321 NG301 CG311 0.1000 3 0.00 ! ***** , from HGA2 CG321 NG301 CG321, penalty= 0.6 IMPROPERS CG2N1 NG2D1 NG2O1 NG2P1 40.0000 0 0.00 ! ***** , from CG2N1 NG2P1 NG2P1 NG2P1, penalty= 28 CG2N2 NG2D1 NG2D1 CG311 30.0000 0 0.00 ! ***** , from CG2N2 NG2P1 NG2P1 CG331, penalty= 29 END RETURN