MMFF94::Default Struct Reference

Default values for MMFF94 options. More...

#include <MMFF94.h>

List of all members.

Static Public Attributes
const char *	FOLDER
	Default folder name for parameters (MMFF94).
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
const float	NONBONDED_CUTOFF
	Default non bonded cutoff of 16.0 .
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 bool	DISTANCE_DEPENDENT_DIELECTRIC
	Default is false.

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Detailed Description

Default values for MMFF94 options.

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Member Data Documentation

const float MMFF94::Default::ELECTROSTATIC_CUTOFF [static]

Default electrostatic cutoff of 15.0 .

const float MMFF94::Default::ELECTROSTATIC_CUTON [static]

Default electrostatic cuton of 13.0 .

const float MMFF94::Default::NONBONDED_CUTOFF [static]

Default non bonded cutoff of 16.0 .

const float MMFF94::Default::VDW_CUTOFF [static]

Default van der Waals cutoff of 15.0 .

const float MMFF94::Default::VDW_CUTON [static]

Default van der Waals cuton of 13.0 .