gmx::IMDEnergyBlock Struct Reference

Description

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

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

• src/gromacs/imd/imd.cpp