AmberFF::Default Struct Reference

Default values for AMBER options. More...

#include <amber.h>

List of all members.

Static Public Attributes
const char *	FILENAME
	Default filename for the parameter file (.
const float	NONBONDED_CUTOFF
	Default non bonded cutoff of 20.0 .
const float	VDW_CUTOFF
	Default van der Waals cutoff of 15.0 .
const float	VDW_CUTON
	Default van der Waals cuton of 13.0 .
const float	ELECTROSTATIC_CUTOFF
	Default electrostatic cutoff of 15.0 .
const float	ELECTROSTATIC_CUTON
	Default electrostatic cuton of 13.0 .
const float	SCALING_ELECTROSTATIC_1_4
	Default electrosstatic scaling factor for 1-4 interaction.
const float	SCALING_VDW_1_4
	Vdw scaling factor for 1-4 interaction.
const bool	DISTANCE_DEPENDENT_DIELECTRIC
	Use of distance dependent dielectric constant.
const bool	ASSIGN_CHARGES
	automatically assign charges to the system (during setup)
const bool	ASSIGN_TYPENAMES
	automatically assign type names to the system (during setup)
const bool	ASSIGN_TYPES
	automatically assign types to the system's atoms (during setup)
const bool	OVERWRITE_CHARGES
	during charge assignment, overwrite even non-zero charges
const bool	OVERWRITE_TYPENAMES
	during charge assignment, overwrite even non-empty type names

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Detailed Description

Default values for AMBER options.

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Member Data Documentation

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

Use of distance dependent dielectric constant. default: false

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

Default electrostatic cutoff of 15.0 .

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

Default electrostatic cuton of 13.0 .

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

Default filename for the parameter file (. See also: Option::FILENAME).

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

Default non bonded cutoff of 20.0 .

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

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

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

Default van der Waals cutoff of 15.0 .

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

Default van der Waals cuton of 13.0 .