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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 | # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
305.33
4871800.0
0.0993
# Number Of Atoms
2
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
2
# atomic positions
0 CH3
1 CH3
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 1 0 0 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
# Number of config moves
0
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