BALL::MMFF94::Option Struct Reference

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

Static Public Attributes
static const char *	FOLDER
static const char *	ASSIGN_CHARGES
static const char *	ASSIGN_TYPENAMES
static const char *	ASSIGN_TYPES
static const char *	OVERWRITE_CHARGES
static const char *	OVERWRITE_TYPENAMES
static const char *	NONBONDED_CUTOFF
static const char *	VDW_CUTOFF
static const char *	VDW_CUTON
static const char *	ELECTROSTATIC_CUTOFF
static const char *	ELECTROSTATIC_CUTON
static const char *	DISTANCE_DEPENDENT_DIELECTRIC

Detailed Description

Option names

Definition at line 60 of file MMFF94.h.

Member Data Documentation

const char* BALL::MMFF94::Option::ASSIGN_CHARGES

static

automatically assign charges to the system (during setup)

Definition at line 68 of file MMFF94.h.

const char* BALL::MMFF94::Option::ASSIGN_TYPENAMES

static

automatically assign type names to the system (during setup)

Definition at line 72 of file MMFF94.h.

const char* BALL::MMFF94::Option::ASSIGN_TYPES

static

automatically assign types to the system's atoms (during setup)

Definition at line 76 of file MMFF94.h.

const char* BALL::MMFF94::Option::DISTANCE_DEPENDENT_DIELECTRIC

static

Definition at line 111 of file MMFF94.h.

const char* BALL::MMFF94::Option::ELECTROSTATIC_CUTOFF

static

Electrostatic cutoff

Definition at line 104 of file MMFF94.h.

const char* BALL::MMFF94::Option::ELECTROSTATIC_CUTON

static

Electrostatic cuton

Definition at line 108 of file MMFF94.h.

const char* BALL::MMFF94::Option::FOLDER

static

The parameters folder

Definition at line 64 of file MMFF94.h.

const char* BALL::MMFF94::Option::NONBONDED_CUTOFF

static

Nonbonded cutoff. This value is used as cutoff radius in calculations of nonbonded interactions. The unit of this option is (

See Also

Default::NONBONDED_CUTOFF)

Definition at line 90 of file MMFF94.h.

const char* BALL::MMFF94::Option::OVERWRITE_CHARGES

static

during charge assignment, overwrite even non-zero charges

Definition at line 80 of file MMFF94.h.

const char* BALL::MMFF94::Option::OVERWRITE_TYPENAMES

static

during charge assignment, overwrite even non-empty type names

Definition at line 84 of file MMFF94.h.

const char* BALL::MMFF94::Option::VDW_CUTOFF

static

Van der Waals cutoff NOT YET IMPLEMENTED!

Definition at line 95 of file MMFF94.h.

const char* BALL::MMFF94::Option::VDW_CUTON

static

Van der Waals cuton NOT YET IMPLEMENTED!

Definition at line 100 of file MMFF94.h.