BALL  1.4.2
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Public Member Functions | Public Attributes | List of all members
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

BALL::MMFF94NonBonded::NonBondedPairData::NonBondedPairData ( )

Member Data Documentation

double BALL::MMFF94NonBonded::NonBondedPairData::eij

Definition at line 40 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::NonBondedPairData::es_energy

Definition at line 48 of file MMFF94NonBonded.h.

bool BALL::MMFF94NonBonded::NonBondedPairData::is_1_4

Definition at line 45 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::NonBondedPairData::qi

Definition at line 46 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::NonBondedPairData::qj

Definition at line 47 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::NonBondedPairData::rij

Definition at line 41 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::NonBondedPairData::rij_7

Definition at line 42 of file MMFF94NonBonded.h.

double BALL::MMFF94NonBonded::NonBondedPairData::vdw_energy

Definition at line 43 of file MMFF94NonBonded.h.