BALL::CharmmFF::Default Struct Reference

#include <BALL/MOLMEC/CHARMM/charmm.h>

List of all members.

Static Public Attributes
static const char *	FILENAME
static const float	NONBONDED_CUTOFF
static const float	VDW_CUTOFF
static const float	VDW_CUTON
static const float	ELECTROSTATIC_CUTOFF
static const float	ELECTROSTATIC_CUTON
static const float	SOLVATION_CUTOFF
static const float	SOLVATION_CUTON
static const float	SCALING_ELECTROSTATIC_1_4
static const bool	USE_EEF1
static const float	SCALING_VDW_1_4
static const bool	DISTANCE_DEPENDENT_DIELECTRIC
static const bool	ASSIGN_CHARGES
static const bool	ASSIGN_TYPENAMES
static const bool	ASSIGN_TYPES
static const bool	OVERWRITE_CHARGES
static const bool	OVERWRITE_TYPENAMES

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Detailed Description

Default values

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Member Data Documentation

const bool BALL::CharmmFF::Default::ASSIGN_CHARGES [static]

automatically assign charges to the system (during setup)

const bool BALL::CharmmFF::Default::ASSIGN_TYPENAMES [static]

automatically assign type names to the system (during setup)

const bool BALL::CharmmFF::Default::ASSIGN_TYPES [static]

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

const bool BALL::CharmmFF::Default::DISTANCE_DEPENDENT_DIELECTRIC [static]

use of distance dependent dielectric constant, default = false

const float BALL::CharmmFF::Default::ELECTROSTATIC_CUTOFF [static]

Electrostatic cutoff

const float BALL::CharmmFF::Default::ELECTROSTATIC_CUTON [static]

Electrostatic cuton

const char* BALL::CharmmFF::Default::FILENAME [static]

Default filename for the parameter file

const float BALL::CharmmFF::Default::NONBONDED_CUTOFF [static]

Non bonded cutoff

const bool BALL::CharmmFF::Default::OVERWRITE_CHARGES [static]

during charge assignment, overwrite even non-zero charges

const bool BALL::CharmmFF::Default::OVERWRITE_TYPENAMES [static]

during charge assignment, overwrite even non-empty type names

const float BALL::CharmmFF::Default::SCALING_ELECTROSTATIC_1_4 [static]

Electrosstatic scaling factor for 1-4 interaction

const float BALL::CharmmFF::Default::SCALING_VDW_1_4 [static]

Vdw scaling factor for 1-4 interaction

const float BALL::CharmmFF::Default::SOLVATION_CUTOFF [static]

Solvation cutoff

const float BALL::CharmmFF::Default::SOLVATION_CUTON [static]

Solvation cuton

const bool BALL::CharmmFF::Default::USE_EEF1 [static]

Use EEF1 solvation method.

const float BALL::CharmmFF::Default::VDW_CUTOFF [static]

Van der Waals cutoff

const float BALL::CharmmFF::Default::VDW_CUTON [static]

Van der Waals cuton