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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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 | # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
507.82
3034000.0
0.299
# Number Of Atoms
6
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
6
# atomic positions
0 CH3
1 CH2
2 CH2
3 CH2
4 CH2
5 CH3
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 5 0 4 0 0 3 0 0 0 0 0 0 3 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
3 4 HARMONIC_BOND 96500 1.54
4 5 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
2 3 4 HARMONIC_BEND 62500 114
3 4 5 HARMONIC_BEND 62500 114
# Torsion n1-n2-n3-n4 type
0 1 2 3 TRAPPE_DIHEDRAL 0.0 355.03 -68.19 791.32
1 2 3 4 TRAPPE_DIHEDRAL 0.0 355.03 -68.19 791.32
2 3 4 5 TRAPPE_DIHEDRAL 0.0 355.03 -68.19 791.32
# Intra VDW: atom n1-n2
0 4
0 5
1 5
# Number of config moves
8
# nr fixed, list
4 0 1 2 3
4 5 4 3 2
3 0 1 2
3 5 4 3
2 0 1
2 5 4
1 0
1 5
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