BALL::MMFF94NonBonded::NonBondedPairData Struct Reference

#include <BALL/MOLMEC/MMFF94/MMFF94NonBonded.h>

Public Member Functions
	NonBondedPairData ()

Public Attributes
double	eij
double	rij
double	rij_7
double	vdw_energy
bool	is_1_4
double	qi
double	qj
double	es_energy

Detailed Description

Definition at line 36 of file MMFF94NonBonded.h.

Constructor & Destructor Documentation

NonBondedPairData()

BALL::MMFF94NonBonded::NonBondedPairData::NonBondedPairData

(

)

Member Data Documentation

eij

double BALL::MMFF94NonBonded::NonBondedPairData::eij

Definition at line 40 of file MMFF94NonBonded.h.

es_energy

double BALL::MMFF94NonBonded::NonBondedPairData::es_energy

Definition at line 48 of file MMFF94NonBonded.h.

is_1_4

bool BALL::MMFF94NonBonded::NonBondedPairData::is_1_4

Definition at line 45 of file MMFF94NonBonded.h.

qi

double BALL::MMFF94NonBonded::NonBondedPairData::qi

Definition at line 46 of file MMFF94NonBonded.h.

qj

double BALL::MMFF94NonBonded::NonBondedPairData::qj

Definition at line 47 of file MMFF94NonBonded.h.

rij

double BALL::MMFF94NonBonded::NonBondedPairData::rij

Definition at line 41 of file MMFF94NonBonded.h.

rij_7

double BALL::MMFF94NonBonded::NonBondedPairData::rij_7

Definition at line 42 of file MMFF94NonBonded.h.

vdw_energy

double BALL::MMFF94NonBonded::NonBondedPairData::vdw_energy

Definition at line 43 of file MMFF94NonBonded.h.