| # 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 | |