AmberFF::Option Struct Reference

Option names. More...

#include <amber.h>

List of all members.

Static Public Attributes
const char *	FILENAME
	The parameter file name (.
const char *	NONBONDED_CUTOFF
	Nonbonded cutoff.
const char *	VDW_CUTOFF
	Van der Waals cutoff.
const char *	VDW_CUTON
	Van der Waals cuton.
const char *	ELECTROSTATIC_CUTOFF
	Electrostatic cutoff.
const char *	ELECTROSTATIC_CUTON
	Electrostatic cuton.
const char *	SCALING_VDW_1_4
	1-4 vdw interaction scaling factor.
const char *	SCALING_ELECTROSTATIC_1_4
	1-4 electrostatic interaction scaling factor.
const char *	DISTANCE_DEPENDENT_DIELECTRIC
	use of distance dependent dielectric constant
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

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Detailed Description

Option names.

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Member Data Documentation

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

The parameter file name (. See also: Default::FILENAME)

const char* AmberFF::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)

const char* AmberFF::Option::SCALING_ELECTROSTATIC_1_4 [static]

1-4 electrostatic interaction scaling factor.

const char* AmberFF::Option::SCALING_VDW_1_4 [static]

1-4 vdw interaction scaling factor.