[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 3 no 1.0 0.0 [ atomtypes ] ; name mass charge ptype c6 c12 C1 12.01100 0.0 A 0.35000 0.27612 C2 12.01100 0.0 A 0.35000 0.27612 H1 1.00790 0.0 A 0.25000 0.12555 H2 1.00790 0.0 A 0.25000 0.12555 ;----------------------------------------------------------------------------- ; Intramolecular part (to be fitted from QM data) ;----------------------------------------------------------------------------- [ moleculetype ] ; Name nrexcl but 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 C1 1 but C1 1 0.0000 12.0110 2 C2 1 but C2 2 0.0000 12.0110 3 C2 1 but C2 3 0.0000 12.0110 4 C1 1 but C1 4 0.0000 12.0110 5 H1 1 but H1 5 0.0000 1.0079 6 H1 1 but H1 6 0.0000 1.0079 7 H1 1 but H1 7 0.0000 1.0079 8 H2 1 but H2 8 0.0000 1.0079 9 H2 1 but H2 9 0.0000 1.0079 10 H2 1 but H2 10 0.0000 1.0079 11 H2 1 but H2 11 0.0000 1.0079 12 H1 1 but H1 12 0.0000 1.0079 13 H1 1 but H1 13 0.0000 1.0079 14 H1 1 but H1 14 0.0000 1.0079 [ bonds ] ; ai aj type r0 kr 1 2 1 0.0 0.0 ; 1 C1-C2 2 3 1 0.0 0.0 ; 2 C2-C2 3 4 1 0.0 0.0 ; 3 C2-C1 1 5 1 0.0 0.0 ; 4 C1-H1 1 6 1 0.0 0.0 ; 5 C1-H1 1 7 1 0.0 0.0 ; 6 C1-H1 2 8 1 0.0 0.0 ; 7 C2-H2 2 9 1 0.0 0.0 ; 8 C2-H2 3 10 1 0.0 0.0 ; 9 C2-H2 3 11 1 0.0 0.0 ; 10 C2-H2 4 12 1 0.0 0.0 ; 11 C1-H1 4 13 1 0.0 0.0 ; 12 C1-H1 4 14 1 0.0 0.0 ; 13 C1-H1 [ angles ] ; ai aj ak type theta0 kt 1 2 3 1 0.0 0.0 ; 14 C1-C2-C2 5 1 2 1 0.0 0.0 ; 15 H1-C1-C2 6 1 2 1 0.0 0.0 ; 16 H1-C1-C2 7 1 2 1 0.0 0.0 ; 17 H1-C1-C2 1 2 8 1 0.0 0.0 ; 18 C1-C2-H2 1 2 9 1 0.0 0.0 ; 19 C1-C2-H2 2 3 4 1 0.0 0.0 ; 20 C2-C2-C1 8 2 3 1 0.0 0.0 ; 21 H2-C2-C2 9 2 3 1 0.0 0.0 ; 22 H2-C2-C2 2 3 10 1 0.0 0.0 ; 23 C2-C2-H2 2 3 11 1 0.0 0.0 ; 24 C2-C2-H2 10 3 4 1 0.0 0.0 ; 25 H2-C2-C1 11 3 4 1 0.0 0.0 ; 26 H2-C2-C1 3 4 12 1 0.0 0.0 ; 27 C2-C1-H1 3 4 13 1 0.0 0.0 ; 28 C2-C1-H1 3 4 14 1 0.0 0.0 ; 29 C2-C1-H1 6 1 5 1 0.0 0.0 ; 30 H1-C1-H1 7 1 5 1 0.0 0.0 ; 31 H1-C1-H1 7 1 6 1 0.0 0.0 ; 32 H1-C1-H1 9 2 8 1 0.0 0.0 ; 33 H2-C2-H2 11 3 10 1 0.0 0.0 ; 34 H2-C2-H2 13 4 12 1 0.0 0.0 ; 35 H1-C1-H1 14 4 12 1 0.0 0.0 ; 36 H1-C1-H1 14 4 13 1 0.0 0.0 ; 37 H1-C1-H1 [ dihedrals ] ; ai aj ak al type gamma kd ; Delta (C-C-C-C) 1 2 3 4 1 0.0 0.0 3 ; 38 C1-C2-C2-C1 ; CH3 rotation 5 1 2 3 1 0.0 0.0 3 ; 39 H1-C1-C2-C2 6 1 2 3 1 0.0 0.0 3 ; 40 H1-C1-C2-C2 7 1 2 3 1 0.0 0.0 3 ; 41 H1-C1-C2-C2 2 3 4 12 1 0.0 0.0 3 ; 42 C2-C2-C1-H1 2 3 4 13 1 0.0 0.0 3 ; 43 C2-C2-C1-H1 2 3 4 14 1 0.0 0.0 3 ; 44 C2-C2-C1-H1 [ system ] ; Name Butane [ molecules ] ; Compound #mols but 1