MMFF94::Option Struct Reference

Option names. More...

#include <MMFF94.h>

List of all members.

Static Public Attributes
const char *	FOLDER
	The parameters folder.
const char *	ASSIGN_CHARGES
	automatically assign charges to the system (during setup)
const char *	ASSIGN_TYPENAMES
	automatically assign type names to the system (during setup)
const char *	ASSIGN_TYPES
	automatically assign types to the system's atoms (during setup)
const char *	OVERWRITE_CHARGES
	during charge assignment, overwrite even non-zero charges
const char *	OVERWRITE_TYPENAMES
	during charge assignment, overwrite even non-empty type names
const char *	NONBONDED_CUTOFF
	Nonbonded cutoff.
const char *	VDW_CUTOFF
	Van der Waals cutoff NOT YET IMPLEMENTED!
const char *	VDW_CUTON
	Van der Waals cuton NOT YET IMPLEMENTED!
const char *	ELECTROSTATIC_CUTOFF
	Electrostatic cutoff.
const char *	ELECTROSTATIC_CUTON
	Electrostatic cuton.
const char *	DISTANCE_DEPENDENT_DIELECTRIC

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Detailed Description

Option names.

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Member Data Documentation

const char* MMFF94::Option::NONBONDED_CUTOFF [static]

Nonbonded cutoff. This value is used as cutoff radius in calculations of nonbonded interactions. The unit of this option is ( See also: Default::NONBONDED_CUTOFF)