File size: 767 Bytes
74e10df | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 | # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
369.825
4247660.0
0.1524
# Number Of Atoms
3
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
3
# atomic positions
0 CH3
1 CH2
2 CH3
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 2 0 1 0 0 0 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
# Bond bending: atom n1-n2-n3, type, parameters
0 1 2 HARMONIC_BEND 62500 114
# Number of config moves
0
|