BALL::AmberFF::Default Struct Reference

#include <BALL/MOLMEC/AMBER/amber.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	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

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Detailed Description

Default values for AMBER options.

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Member Data Documentation

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

automatically assign charges to the system (during setup)

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

automatically assign type names to the system (during setup)

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

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

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

Use of distance dependent dielectric constant. default: false

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

Default electrostatic cutoff of 15.0 .

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

Default electrostatic cuton of 13.0 .

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

Default filename for the parameter file (

See also:

Option::FILENAME).

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

Default non bonded cutoff of 20.0 .

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

during charge assignment, overwrite even non-zero charges

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

during charge assignment, overwrite even non-empty type names

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

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

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

Vdw scaling factor for 1-4 interaction

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

Default van der Waals cutoff of 15.0 .

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

Default van der Waals cuton of 13.0 .