# FEASST particle file (https://doi.org/10.18434/M3S095)
# TRAPPE n-octane http://trappe.oit.umn.edu/
#
# Units
# length: Angstrom
# energy: kJ/mol
# charge: elementary

Site Properties

CH3 sigma 3.75 epsilon 0.8148173365790174 cutoff 14.0 charge 0.0
CH2 sigma 3.95 epsilon 0.3824652804350490 cutoff 14.0 charge 0.0

Sites

0 CH3 0.00 0.00 0.00
1 CH2 1.54 0.00 0.00
2 CH2 1.54 1.54 0.00
3 CH2 1.54 1.54 1.54
4 CH2 3.08 1.54 1.54
5 CH2 3.08 3.08 1.54
6 CH2 3.08 3.08 3.08
7 CH3 4.62 3.08 3.08

Bond Properties

0 RigidBond length 1.54 delta 0.0001

Bonds

0 0 0 1
1 0 1 2
2 0 2 3
3 0 3 4
4 0 4 5
5 0 5 6
6 0 6 7

Angle Properties

0 AngleHarmonic equilibrium_degrees 114 k_energy_per_radian_sq 259.82695681728876
#0 RigidAngle degrees 114 delta 0.0001

Angles

0 0 0 1 2
1 0 1 2 3
2 0 2 3 4
3 0 3 4 5
4 0 4 5 6
5 0 5 6 7

Dihedral Properties

0 DihedralTraPPE c0 0. c1 2.951883663322944 c2 -0.5669632059318694 c3 6.579400558997022

Dihedrals

0 0 0 1 2 3
1 0 1 2 3 4
2 0 2 3 4 5
3 0 3 4 5 6
4 0 4 5 6 7
