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RASPA2 / data /molecules /ExampleDefinitions /heptane.def

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# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
540.13
2736000.0
0.349
# Number Of Atoms
7
# Number Of Groups
1
# Alkane-group
flexible
# number of atoms
7
# atomic positions
0 CH3
1 CH2
2 CH2
3 CH2
4 CH2
5 CH2
6 CH3
# Chiral centers Bond  BondDipoles Bend  UrayBradley InvBend  Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
               0    6            0    5            0       0        4            0         0            0         0               0            0        6            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
# 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
# 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
# Intra VDW: atom n1-n2
0 4
0 5
0 6
1 5
1 6
2 6
# Number of config moves
10
# nr fixed, list
5 0 1 2 3 4
5 6 5 4 3 2
4 0 1 2 3
4 6 5 4 3
3 0 1 2
3 6 5 4
2 6 5
2 0 1
1 6
1 0

	# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
	540.13
	2736000.0
	0.349
	# Number Of Atoms
	7
	# Number Of Groups
	1
	# Alkane-group
	flexible
	# number of atoms
	7
	# atomic positions
	0 CH3
	1 CH2
	2 CH2
	3 CH2
	4 CH2
	5 CH2
	6 CH3
	# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
	0 6 0 5 0 0 4 0 0 0 0 0 0 6 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
	# 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
	# 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
	# Intra VDW: atom n1-n2
	0 4
	0 5
	0 6
	1 5
	1 6
	2 6
	# Number of config moves
	10
	# nr fixed, list
	5 0 1 2 3 4
	5 6 5 4 3 2
	4 0 1 2 3
	4 6 5 4 3
	3 0 1 2
	3 6 5 4
	2 6 5
	2 0 1
	1 6
	1 0