BALL::CharmmFF::Default Struct Reference

#include <charmm.h>


Static Public Attributes
const char *	FILENAME
	Default filename for the parameter file.
const float	NONBONDED_CUTOFF
	Non bonded cutoff.
const float	VDW_CUTOFF
	Van der Waals cutoff.
const float	VDW_CUTON
	Van der Waals cuton.
const float	ELECTROSTATIC_CUTOFF
	Electrostatic cutoff.
const float	ELECTROSTATIC_CUTON
	Electrostatic cuton.
const float	SOLVATION_CUTOFF
	Solvation cutoff.
const float	SOLVATION_CUTON
	Solvation cuton.
const float	SCALING_ELECTROSTATIC_1_4
	Electrosstatic scaling factor for 1-4 interaction.
const bool	USE_EEF1
	Use EEF1 solvation method.
const float	SCALING_VDW_1_4
	Vdw scaling factor for 1-4 interaction.
const bool	DISTANCE_DEPENDENT_DIELECTRIC
	use of distance dependent dielectric constant, default = false
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

Detailed Description

Default values.

const bool BALL::CharmmFF::Default::USE_EEF1 [static]

Use EEF1 solvation method.

The documentation for this struct was generated from the following file: