# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
540.13
2736000.0
0.349
# Number Of Atoms
7
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
7
# atomic positions
0 CH3
1 CH2
2 CH2
3 CH2
4 CH2
5 CH2
6 CH3
# Chiral centers Bond  BondDipoles Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
               0    6            0    5            0       0        4            0         0            0         0               0            0        6            0
# Bond stretch: atom n1-n2, type, parameters
0 1 HARMONIC_BOND 96500 1.54
1 2 HARMONIC_BOND 96500 1.54
2 3 HARMONIC_BOND 96500 1.54
3 4 HARMONIC_BOND 96500 1.54
4 5 HARMONIC_BOND 96500 1.54
5 6 HARMONIC_BOND 96500 1.54
# Bond bending: atom n1-n2-n3, type, parameters
0 1 2 HARMONIC_BEND 62500 114
1 2 3 HARMONIC_BEND 62500 114
2 3 4 HARMONIC_BEND 62500 114
3 4 5 HARMONIC_BEND 62500 114
4 5 6 HARMONIC_BEND 62500 114
# Torsion n1-n2-n3-n4 type
0 1 2 3 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
1 2 3 4 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
2 3 4 5 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
3 4 5 6 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
# Intra VDW: atom n1-n2
0 4
0 5
0 6
1 5
1 6
2 6
# Number of config moves
10
# nr fixed, list
5 0 1 2 3 4
5 6 5 4 3 2
4 0 1 2 3
4 6 5 4 3
3 0 1 2
3 6 5 4
2 6 5
2 0 1
1 6
1 0