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gmx::IMDEnergyBlock Struct Reference


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

The documentation for this struct was generated from the following file: