IMDEnergies Struct Reference

#include <imd.h>

List of all members.

Public Attributes
int32	tstep
	integer timestep index
float	T
	Temperature in degrees Kelvin.
float	Etot
	Total energy, in Kcal/mol.
float	Epot
	Potential energy, in Kcal/mol.
float	Evdw
	Van der Waals energy, in Kcal/mol.
float	Eelec
	Electrostatic energy, in Kcal/mol.
float	Ebond
	Bond energy, Kcal/mol.
float	Eangle
	Angle energy, Kcal/mol.
float	Edihe
	Dihedral energy, Kcal/mol.
float	Eimpr
	Improper energy, Kcal/mol.

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Member Data Documentation

int32 tstep

integer timestep index

float T

Temperature in degrees Kelvin.

float Etot

Total energy, in Kcal/mol.

float Epot

Potential energy, in Kcal/mol.

float Evdw

Van der Waals energy, in Kcal/mol.

float Eelec

Electrostatic energy, in Kcal/mol.

float Ebond

Bond energy, Kcal/mol.

float Eangle

Angle energy, Kcal/mol.

float Edihe

Dihedral energy, Kcal/mol.

float Eimpr

Improper energy, Kcal/mol.

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

• imd.h