File size: 1,620 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 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 | # critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
594.55
2281000.0
0.443
# Number Of Atoms
9
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
9
# atomic positions
0 CH3
1 CH2
2 CH2
3 CH2
4 CH2
5 CH2
6 CH2
7 CH2
8 CH3
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
0 8 0 7 0 0 6 0 0 0 0 0 0 15 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
5 6 HARMONIC_BOND 96500 1.54
6 7 HARMONIC_BOND 96500 1.54
7 8 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
4 5 6 HARMONIC_BEND 62500 114
5 6 7 HARMONIC_BEND 62500 114
6 7 8 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
3 4 5 6 TRAPPE_DIHEDRAL 0.0 355.03 -68.19 791.32
4 5 6 7 TRAPPE_DIHEDRAL 0.0 355.03 -68.19 791.32
5 6 7 8 TRAPPE_DIHEDRAL 0.0 355.03 -68.19 791.32
# Intra VDW: atom n1-n2
0 4
0 5
0 6
0 7
0 8
1 5
1 6
1 7
1 8
2 6
2 7
2 8
3 7
3 8
4 8
# Number of config moves
0
|