BALL::CharmmFF::Option Struct Reference

#include <BALL/MOLMEC/CHARMM/charmm.h>

List of all members.

Static Public Attributes
static const char *	FILENAME
static const char *	NONBONDED_CUTOFF
static const char *	VDW_CUTOFF
static const char *	VDW_CUTON
static const char *	ELECTROSTATIC_CUTOFF
static const char *	ELECTROSTATIC_CUTON
static const char *	SOLVATION_CUTOFF
static const char *	SOLVATION_CUTON
static const char *	SCALING_VDW_1_4
static const char *	USE_EEF1
static const char *	SCALING_ELECTROSTATIC_1_4
static const char *	DISTANCE_DEPENDENT_DIELECTRIC
static const char *	ASSIGN_CHARGES
static const char *	ASSIGN_TYPENAMES
static const char *	ASSIGN_TYPES
static const char *	OVERWRITE_CHARGES
static const char *	OVERWRITE_TYPENAMES

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Detailed Description

Options names

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Member Data Documentation

const char* BALL::CharmmFF::Option::ASSIGN_CHARGES [static]

automatically assign charges to the system (during setup)

const char* BALL::CharmmFF::Option::ASSIGN_TYPENAMES [static]

automatically assign type names to the system (during setup)

const char* BALL::CharmmFF::Option::ASSIGN_TYPES [static]

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

const char* BALL::CharmmFF::Option::DISTANCE_DEPENDENT_DIELECTRIC [static]

use of distance dependent dielectric constant

const char* BALL::CharmmFF::Option::ELECTROSTATIC_CUTOFF [static]

Electrostatic cutoff

const char* BALL::CharmmFF::Option::ELECTROSTATIC_CUTON [static]

Electrostatic cuton

const char* BALL::CharmmFF::Option::FILENAME [static]

The parameter file name. The default is parm19\_eef1.ini which means that EEF1 is the default parameterization.

const char* BALL::CharmmFF::Option::NONBONDED_CUTOFF [static]

Nonbonded cutoff

const char* BALL::CharmmFF::Option::OVERWRITE_CHARGES [static]

during charge assignment, overwrite even non-zero charges

const char* BALL::CharmmFF::Option::OVERWRITE_TYPENAMES [static]

during charge assignment, overwrite even non-empty type names

const char* BALL::CharmmFF::Option::SCALING_ELECTROSTATIC_1_4 [static]

1-4 electrostatic interaction scaling factor.

const char* BALL::CharmmFF::Option::SCALING_VDW_1_4 [static]

1-4 vdw interaction scaling factor.

const char* BALL::CharmmFF::Option::SOLVATION_CUTOFF [static]

Solvation cutoff

const char* BALL::CharmmFF::Option::SOLVATION_CUTON [static]

Solvation cuton

const char* BALL::CharmmFF::Option::USE_EEF1 [static]

Use EEF1 solvation method.

const char* BALL::CharmmFF::Option::VDW_CUTOFF [static]

Van der Waals cutoff

const char* BALL::CharmmFF::Option::VDW_CUTON [static]

Van der Waals cuton