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Gromacs
2022.2
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Gromacs
2022.2
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IMD (interactive molecular dynamics) energy record.
As in the original IMD implementation. Energies in kcal/mol. NOTE: We return the energies in GROMACS / SI units, so they also show up as SI in VMD.
Public Attributes | |
| int32_t | tstep |
| time step | |
| float | T_abs |
| absolute temperature | |
| float | E_tot |
| total energy | |
| float | E_pot |
| potential energy | |
| float | E_vdw |
| van der Waals energy | |
| float | E_coul |
| Coulomb interaction energy. | |
| float | E_bond |
| bonds energy | |
| float | E_angle |
| angles energy | |
| float | E_dihe |
| dihedrals energy | |
| float | E_impr |
| improper dihedrals energy | |
1.8.5