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cage.itp
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[ atomtypes ]
; name bond_type at.num mass charge ptype sigma epsilon
opls_145_1 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_2 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_3 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_4 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_5 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_6 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_7 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_8 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_9 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_10 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_11 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_12 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_13 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_14 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_15 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_16 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_17 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_18 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_19 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_20 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_21 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_22 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_23 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_24 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_25 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_26 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_27 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_28 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_29 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_30 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_31 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145_32 CA 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_1 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_2 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_3 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_4 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_5 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_6 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_7 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_8 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_9 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_10 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_11 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_12 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_13 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_14 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_15 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_16 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_17 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_18 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_19 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_20 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_21 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_22 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_23 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_24 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_25 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_26 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_27 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_28 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_29 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_30 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_31 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_145B_32 C! 6 12.011000 -0.115000 A 0.355000 0.292880
opls_146_1 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_2 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_3 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_4 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_5 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_6 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_7 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_8 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_9 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_10 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_11 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_12 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_13 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_14 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_15 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_16 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_17 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_18 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_19 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_20 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_21 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_22 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_23 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_24 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_25 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_26 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_27 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_28 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_29 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_30 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_31 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_146_32 HA 1 1.008000 0.115000 A 0.242000 0.125520
opls_251_1 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_2 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_3 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_4 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_5 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_6 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_7 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_8 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_9 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_10 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_11 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_12 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_13 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_14 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_15 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_16 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_17 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_18 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_19 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_20 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_21 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_22 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_23 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_24 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_25 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_26 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_27 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_28 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_29 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_30 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_31 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_251_32 N 7 14.006700 -0.490000 A 0.325000 0.711280
opls_252_1 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_2 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_3 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_4 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_5 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_6 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_7 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_8 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_9 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_10 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_11 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_12 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_13 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_14 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_15 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_16 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_17 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_18 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_19 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_20 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_21 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_22 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_23 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_24 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_25 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_26 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_27 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_28 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_29 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_30 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_31 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_252_32 C 6 12.011000 0.420000 A 0.375000 0.439320
opls_253_1 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_2 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_3 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_4 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_5 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_6 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_7 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_8 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_9 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_10 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_11 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_12 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_13 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_14 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_15 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_16 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_17 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_18 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_19 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_20 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_21 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_22 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_23 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_24 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_25 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_26 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_27 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_28 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_29 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_30 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_31 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_253_32 O 8 15.999400 -0.420000 A 0.296000 0.878640
opls_257_1 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_2 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_3 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_4 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_5 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_6 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_7 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_8 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_9 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_10 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_11 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_12 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_13 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_14 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_15 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_16 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_17 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_18 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_19 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_20 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_21 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_22 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_23 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_24 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_25 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_26 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_27 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_28 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_29 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_30 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_31 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_257_32 CT 6 12.011000 -0.060000 A 0.350000 0.276144
opls_902_1 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_2 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_3 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_4 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_5 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_6 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_7 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_8 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_9 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_10 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_11 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_12 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_13 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_14 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_15 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_16 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_17 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_18 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_19 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_20 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_21 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_22 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_23 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_24 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_25 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_26 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_27 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_28 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_29 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_30 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_31 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_902_32 NT 7 14.006700 -0.630000 A 0.330000 0.711280
opls_908_1 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_2 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_3 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_4 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_5 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_6 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_7 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_8 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_9 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_10 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_11 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_12 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_13 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_14 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_15 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_16 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_17 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_18 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_19 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_20 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_21 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_22 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_23 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_24 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_25 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_26 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_27 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_28 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_29 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_30 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_31 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_908_32 CT 6 12.011000 0.090000 A 0.350000 0.276144
opls_911_1 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_2 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_3 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_4 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_5 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_6 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_7 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_8 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_9 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_10 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_11 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_12 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_13 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_14 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_15 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_16 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_17 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_18 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_19 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_20 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_21 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_22 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_23 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_24 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_25 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_26 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_27 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_28 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_29 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_30 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_31 HC 1 1.008000 0.060000 A 0.250000 0.062760
opls_911_32 HC 1 1.008000 0.060000 A 0.250000 0.062760
; manually adjusted
opls_135m CT 6 12.011000 -0.180000 A 0.322000 0.276144
opls_930m HC 1 1.008000 0.060000 A 0.230000 0.062760
opls_140m HC 1 1.008000 0.060000 A 0.230000 0.125520
D 22.004900 0.000000 A 0.000000 0.000000
CO 0.000000 0.651200 V 0.275700 0.233900
OC 0.000000 -0.325600 V 0.303300 0.669500
D1 13.019000 0.000000 A 0.000000 0.000000
C 0.000000 -0.205000 V 0.330000 0.359824
H 0.000000 0.205000 V 0.242000 0.062760
D3 0.000000 0.809680 V 0.000000 0.000000
NN 14.006700 -0.404840 A 0.329730 0.301980
[ bondtypes ]
; i j func b0 kb
CT NT 1 0.14624 319657.6
[ dihedraltypes ]
; i j k l func coefficients
NT CT CT N 3 5.87998 -6.41721 1.21503 -0.67781 0.00000 0.00000
CT N C CA 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000
C N C CA 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000
C N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000
CA CA C! CA 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000
CA CA C! C! 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000
HA CA C! CA 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000
HA CA C! C! 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000
CA C! C! CA 3 7.00611 0.00000 -7.00611 0.00000 0.00000 0.00000