BALL::MMFF94::Option Struct Reference

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

List of all members.

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

---

Member Data Documentation

const char* BALL::MMFF94::Option::ASSIGN_CHARGES [static]

automatically assign charges to the system (during setup)

const char* BALL::MMFF94::Option::ASSIGN_TYPENAMES [static]

automatically assign type names to the system (during setup)

const char* BALL::MMFF94::Option::ASSIGN_TYPES [static]

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

const char* BALL::MMFF94::Option::DISTANCE_DEPENDENT_DIELECTRIC [static]

const char* BALL::MMFF94::Option::ELECTROSTATIC_CUTOFF [static]

Electrostatic cutoff

const char* BALL::MMFF94::Option::ELECTROSTATIC_CUTON [static]

Electrostatic cuton

const char* BALL::MMFF94::Option::FOLDER [static]

The parameters folder

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)

const char* BALL::MMFF94::Option::OVERWRITE_CHARGES [static]

during charge assignment, overwrite even non-zero charges

const char* BALL::MMFF94::Option::OVERWRITE_TYPENAMES [static]

during charge assignment, overwrite even non-empty type names

const char* BALL::MMFF94::Option::VDW_CUTOFF [static]

Van der Waals cutoff NOT YET IMPLEMENTED!

const char* BALL::MMFF94::Option::VDW_CUTON [static]

Van der Waals cuton NOT YET IMPLEMENTED!