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IMDEnergies Struct Reference

#include <imd.h>

List of all members.

Public Attributes
int32	tstep
float	T
float	Etot
float	Epot
float	Evdw
float	Eelec
float	Ebond
float	Eangle
float	Edihe
float	Eimpr

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Member Data Documentation

float IMDEnergies::Eangle

Angle energy, Kcal/mol Definition at line 56 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Ebond

Bond energy, Kcal/mol Definition at line 55 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Edihe

Dihedral energy, Kcal/mol Definition at line 57 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Eelec

Electrostatic energy, in Kcal/mol Definition at line 54 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Eimpr

Improper energy, Kcal/mol Definition at line 58 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Epot

Potential energy, in Kcal/mol Definition at line 52 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Etot

Total energy, in Kcal/mol Definition at line 51 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::Evdw

Van der Waals energy, in Kcal/mol Definition at line 53 of file imd.h. Referenced by IMDMgr::check_event.

float IMDEnergies::T

Temperature in degrees Kelvin Definition at line 50 of file imd.h. Referenced by IMDMgr::check_event.

int32 IMDEnergies::tstep

integer timestep index Definition at line 49 of file imd.h. Referenced by IMDMgr::check_event.

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

• imd.h

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