BALL::CharmmFF::Default Struct Reference

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

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

Detailed Description

Default values

Definition at line 115 of file charmm.h.

Member Data Documentation

const bool BALL::CharmmFF::Default::ASSIGN_CHARGES

static

automatically assign charges to the system (during setup)

Definition at line 167 of file charmm.h.

const bool BALL::CharmmFF::Default::ASSIGN_TYPENAMES

static

automatically assign type names to the system (during setup)

Definition at line 171 of file charmm.h.

const bool BALL::CharmmFF::Default::ASSIGN_TYPES

static

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

Definition at line 175 of file charmm.h.

const bool BALL::CharmmFF::Default::DISTANCE_DEPENDENT_DIELECTRIC

static

use of distance dependent dielectric constant, default = false

Definition at line 163 of file charmm.h.

const float BALL::CharmmFF::Default::ELECTROSTATIC_CUTOFF

static

Electrostatic cutoff

Definition at line 135 of file charmm.h.

const float BALL::CharmmFF::Default::ELECTROSTATIC_CUTON

static

Electrostatic cuton

Definition at line 139 of file charmm.h.

const char* BALL::CharmmFF::Default::FILENAME

static

Default filename for the parameter file

Definition at line 119 of file charmm.h.

const float BALL::CharmmFF::Default::NONBONDED_CUTOFF

static

Non bonded cutoff

Definition at line 123 of file charmm.h.

const bool BALL::CharmmFF::Default::OVERWRITE_CHARGES

static

during charge assignment, overwrite even non-zero charges

Definition at line 179 of file charmm.h.

const bool BALL::CharmmFF::Default::OVERWRITE_TYPENAMES

static

during charge assignment, overwrite even non-empty type names

Definition at line 183 of file charmm.h.

const float BALL::CharmmFF::Default::SCALING_ELECTROSTATIC_1_4

static

Electrosstatic scaling factor for 1-4 interaction

Definition at line 151 of file charmm.h.

const float BALL::CharmmFF::Default::SCALING_VDW_1_4

static

Vdw scaling factor for 1-4 interaction

Definition at line 159 of file charmm.h.

const float BALL::CharmmFF::Default::SOLVATION_CUTOFF

static

Solvation cutoff

Definition at line 143 of file charmm.h.

const float BALL::CharmmFF::Default::SOLVATION_CUTON

static

Solvation cuton

Definition at line 147 of file charmm.h.

const bool BALL::CharmmFF::Default::USE_EEF1

static

Use EEF1 solvation method.

Definition at line 155 of file charmm.h.

const float BALL::CharmmFF::Default::VDW_CUTOFF

static

Van der Waals cutoff

Definition at line 127 of file charmm.h.

const float BALL::CharmmFF::Default::VDW_CUTON

static

Van der Waals cuton

Definition at line 131 of file charmm.h.