BALL::AmberFF::Default Struct Reference

#include <BALL/MOLMEC/AMBER/amber.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	SCALING_ELECTROSTATIC_1_4
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 for AMBER options.

Definition at line 105 of file amber.h.

Member Data Documentation

const bool BALL::AmberFF::Default::ASSIGN_CHARGES

static

automatically assign charges to the system (during setup)

Definition at line 147 of file amber.h.

const bool BALL::AmberFF::Default::ASSIGN_TYPENAMES

static

automatically assign type names to the system (during setup)

Definition at line 151 of file amber.h.

const bool BALL::AmberFF::Default::ASSIGN_TYPES

static

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

Definition at line 155 of file amber.h.

const bool BALL::AmberFF::Default::DISTANCE_DEPENDENT_DIELECTRIC

static

Use of distance dependent dielectric constant. default: false

Definition at line 143 of file amber.h.

const float BALL::AmberFF::Default::ELECTROSTATIC_CUTOFF

static

Default electrostatic cutoff of 15.0 .

Definition at line 125 of file amber.h.

const float BALL::AmberFF::Default::ELECTROSTATIC_CUTON

static

Default electrostatic cuton of 13.0 .

Definition at line 129 of file amber.h.

const char* BALL::AmberFF::Default::FILENAME

static

Default filename for the parameter file (

See also

Option::FILENAME).

Definition at line 109 of file amber.h.

const float BALL::AmberFF::Default::NONBONDED_CUTOFF

static

Default non bonded cutoff of 20.0 .

Definition at line 113 of file amber.h.

const bool BALL::AmberFF::Default::OVERWRITE_CHARGES

static

during charge assignment, overwrite even non-zero charges

Definition at line 159 of file amber.h.

const bool BALL::AmberFF::Default::OVERWRITE_TYPENAMES

static

during charge assignment, overwrite even non-empty type names

Definition at line 163 of file amber.h.

const float BALL::AmberFF::Default::SCALING_ELECTROSTATIC_1_4

static

Default electrosstatic scaling factor for 1-4 interaction. The default is 2.0.

Definition at line 134 of file amber.h.

const float BALL::AmberFF::Default::SCALING_VDW_1_4

static

Vdw scaling factor for 1-4 interaction

Definition at line 138 of file amber.h.

const float BALL::AmberFF::Default::VDW_CUTOFF

static

Default van der Waals cutoff of 15.0 .

Definition at line 117 of file amber.h.

const float BALL::AmberFF::Default::VDW_CUTON

static

Default van der Waals cuton of 13.0 .

Definition at line 121 of file amber.h.