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RASPA2 / data /molecules /ExampleDefinitions /nonane.def

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# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
55
2281000.0
443
# Number Of Atoms
9
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
9
# atomic positions
CH3
CH2
CH2
CH2
CH2
CH2
CH2
CH2
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
1 HARMONIC_BOND 96500 1.54
2 HARMONIC_BOND 96500 1.54
3 HARMONIC_BOND 96500 1.54
4 HARMONIC_BOND 96500 1.54
5 HARMONIC_BOND 96500 1.54
6 HARMONIC_BOND 96500 1.54
7 HARMONIC_BOND 96500 1.54
8 HARMONIC_BOND 96500 1.54
# Bond bending: atom n1-n2-n3, type, parameters
1 2 HARMONIC_BEND 62500 114
2 3 HARMONIC_BEND 62500 114
3 4 HARMONIC_BEND 62500 114
4 5 HARMONIC_BEND 62500 114
5 6 HARMONIC_BEND 62500 114
6 7 HARMONIC_BEND 62500 114
7 8 HARMONIC_BEND 62500 114
# Torsion n1-n2-n3-n4 type
1 2 3 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
2 3 4 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
3 4 5 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
4 5 6 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
5 6 7 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
6 7 8 TRAPPE_DIHEDRAL      0.0   355.03  -68.19   791.32
# Intra VDW: atom n1-n2
4
5
6
7
8
5
6
7
8
6
7
8
7
8
8
# Number of config moves
0

	# 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