CharmmFF::Option Struct Reference

Options names. More...

#include <charmm.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 *	SOLVATION_CUTOFF
	Solvation cutoff.
const char *	SOLVATION_CUTON
	Solvation cuton.
const char *	SCALING_VDW_1_4
	1-4 vdw interaction scaling factor.
const char *	USE_EEF1
	Use EEF1 solvation method.
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

Options names.

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Member Data Documentation

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

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

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

1-4 electrostatic interaction scaling factor.

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

1-4 vdw interaction scaling factor.

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

Use EEF1 solvation method.