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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 [-]
304.1282
7377300.0
0.22394
#Number Of Atoms
3
# Number of groups
1
# CO2-group
rigid
# number of atoms
3
# atomic positions
0 O_co2 0.0 0.0 1.149
1 C_co2 0.0 0.0 0.0
2 O_co2 0.0 0.0 -1.149
# 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
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