[atomtypes] ;type mass charge ptype sigma(nm) epsilon(kjmol-1) CT 12.011000 -0.180000 A 0.350000 0.276144 HC 1.008000 0.060000 A 0.250000 0.125520 ;Molecular level [moleculetype] ; name nrexcl tertpentane 3 [atoms] ; atomnr type resnr residue name cgnr charge mass 1 CT 1 PENT CT 1 0.0000 12.0110 2 CT 1 PENT CT 1 -0.1800 12.0110 3 CT 1 PENT CT 1 -0.1800 12.0110 4 CT 1 PENT CT 1 -0.1800 12.0110 5 CT 1 PENT CT 1 -0.1800 12.0110 6 HC 1 PENT HC 1 0.0600 1.0080 7 HC 1 PENT HC 1 0.0600 1.0080 8 HC 1 PENT HC 1 0.0600 1.0080 9 HC 1 PENT HC 1 0.0600 1.0080 10 HC 1 PENT HC 1 0.0600 1.0080 11 HC 1 PENT HC 1 0.0600 1.0080 12 HC 1 PENT HC 1 0.0600 1.0080 13 HC 1 PENT HC 1 0.0600 1.0080 14 HC 1 PENT HC 1 0.0600 1.0080 15 HC 1 PENT HC 1 0.0600 1.0080 16 HC 1 PENT HC 1 0.0600 1.0080 17 HC 1 PENT HC 1 0.0600 1.0080 [bonds] ; ai aj func b0(nm) kb(kjmol-1 nm-2) 1 2 1 0.1529 224262.4 1 3 1 0.1529 224262.4 1 4 1 0.1529 224262.4 1 5 1 0.1529 224262.4 2 6 1 0.1090 284512.0 2 7 1 0.1090 284512.0 2 8 1 0.1090 284512.0 3 9 1 0.1090 284512.0 3 10 1 0.1090 284512.0 3 11 1 0.1090 284512.0 4 12 1 0.1090 284512.0 4 13 1 0.1090 284512.0 4 14 1 0.1090 284512.0 5 15 1 0.1090 284512.0 5 16 1 0.1090 284512.0 5 17 1 0.1090 284512.0 [angles] ; ai aj ak func theta(deg) ktheta(kjmol-1 rad-2) 2 1 3 1 112.70 488.2728 2 1 4 1 112.70 488.2728 2 1 5 1 112.70 488.2728 3 1 4 1 112.70 488.2728 3 1 5 1 112.70 488.2728 4 1 5 1 112.70 488.2728 1 2 6 1 110.70 313.8000 1 2 7 1 110.70 313.8000 1 2 8 1 110.70 313.8000 6 2 7 1 107.80 276.1440 6 2 8 1 107.80 276.1440 7 2 8 1 107.80 276.1440 1 3 9 1 110.70 313.8000 1 3 10 1 110.70 313.8000 1 3 11 1 110.70 313.8000 9 3 10 1 107.80 276.1440 9 3 11 1 107.80 276.1440 10 3 11 1 107.80 276.1440 1 4 12 1 110.70 313.8000 1 4 13 1 110.70 313.8000 1 4 14 1 110.70 313.8000 12 4 13 1 107.80 276.1440 12 4 14 1 107.80 276.1440 13 4 14 1 107.80 276.1440 1 5 15 1 110.70 313.8000 1 5 16 1 110.70 313.8000 1 5 17 1 110.70 313.8000 15 5 16 1 107.80 276.1440 15 5 17 1 107.80 276.1440 16 5 17 1 107.80 276.1440 [dihedrals] ; ai aj ak al func V1 V2 V3 V4 (all kj mol-1) 3 1 2 6 5 0.00000 0.00000 1.25520 0.00000 3 1 2 7 5 0.00000 0.00000 1.25520 0.00000 3 1 2 8 5 0.00000 0.00000 1.25520 0.00000 4 1 2 6 5 0.00000 0.00000 1.25520 0.00000 4 1 2 7 5 0.00000 0.00000 1.25520 0.00000 4 1 2 8 5 0.00000 0.00000 1.25520 0.00000 5 1 2 6 5 0.00000 0.00000 1.25520 0.00000 5 1 2 7 5 0.00000 0.00000 1.25520 0.00000 5 1 2 8 5 0.00000 0.00000 1.25520 0.00000 2 1 3 9 5 0.00000 0.00000 1.25520 0.00000 2 1 3 10 5 0.00000 0.00000 1.25520 0.00000 2 1 3 11 5 0.00000 0.00000 1.25520 0.00000 4 1 3 9 5 0.00000 0.00000 1.25520 0.00000 4 1 3 10 5 0.00000 0.00000 1.25520 0.00000 4 1 3 11 5 0.00000 0.00000 1.25520 0.00000 5 1 3 9 5 0.00000 0.00000 1.25520 0.00000 5 1 3 10 5 0.00000 0.00000 1.25520 0.00000 5 1 3 11 5 0.00000 0.00000 1.25520 0.00000 2 1 4 12 5 0.00000 0.00000 1.25520 0.00000 2 1 4 13 5 0.00000 0.00000 1.25520 0.00000 2 1 4 14 5 0.00000 0.00000 1.25520 0.00000 3 1 4 12 5 0.00000 0.00000 1.25520 0.00000 3 1 4 13 5 0.00000 0.00000 1.25520 0.00000 3 1 4 14 5 0.00000 0.00000 1.25520 0.00000 5 1 4 12 5 0.00000 0.00000 1.25520 0.00000 5 1 4 13 5 0.00000 0.00000 1.25520 0.00000 5 1 4 14 5 0.00000 0.00000 1.25520 0.00000 2 1 5 15 5 0.00000 0.00000 1.25520 0.00000 2 1 5 16 5 0.00000 0.00000 1.25520 0.00000 2 1 5 17 5 0.00000 0.00000 1.25520 0.00000 3 1 5 15 5 0.00000 0.00000 1.25520 0.00000 3 1 5 16 5 0.00000 0.00000 1.25520 0.00000 3 1 5 17 5 0.00000 0.00000 1.25520 0.00000 4 1 5 15 5 0.00000 0.00000 1.25520 0.00000 4 1 5 16 5 0.00000 0.00000 1.25520 0.00000 4 1 5 17 5 0.00000 0.00000 1.25520 0.00000