File size: 761 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 | # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
154.581
5043000.0
0.0222
#Number Of Atoms
3
# Number of groups
1
# O2-group
rigid
# number of atoms
3
# atomic positions
0 O_o2 0.0 0.0 0.6
1 O_com 0.0 0.0 0.0
2 O_o2 0.0 0.0 -0.6
# 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 0 0 0 0 0 0 0 0 0 0 0 0
# Bond stretch: atom n1-n2, type, parameters
0 1 RIGID_BOND
1 2 RIGID_BOND
# Number of config moves
0
|