Blame for data/molecules/ExampleDefinitions/butane.def

# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
425.125
3796000.0
0.201
# Number Of Atoms
4
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
4
# atomic positions
0 CH3
1 CH2 
2 CH2
3 CH3 
# Chiral centers Bond  BondDipoles Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
               0    3            0    2            0       0        1            0         0            0         0               0            0        0            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
# Bond bending: atom n1-n2-n3, type, parameters
0 1 2 HARMONIC_BEND 62500 114
1 2 3 HARMONIC_BEND 62500 114
# Torsion n1-n2-n3-n4 type
0 1 2 3 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
# Number of config moves
0