Static Public Attributes
static const char *	MAXIMAL_NUMBER_OF_ITERATIONS

static const char *	MAXIMAL_SIMULATION_TIME

static const char *	NUMBER_OF_ITERATION

static const char *	ENERGY_OUTPUT_FREQUENCY

static const char *	SNAPSHOT_FREQUENCY

static const char *	TIME_STEP

static const char *	REFERENCE_TEMPERATURE

static const char *	BATH_RELAXATION_TIME

static const char *	CURRENT_TIME

Detailed Description

Local classes for option names and default option values for all MD(sub)classes.

Definition at line 49 of file molecularDynamics.h.

Member Data Documentation

const char* BALL::MolecularDynamics::Option::BATH_RELAXATION_TIME

static

The parameter for heat bath coupling in picoseconds. It should be greater than 0.1 ps.

Definition at line 84 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::CURRENT_TIME

static

The current time of the simulation in picoseconds

Definition at line 88 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::ENERGY_OUTPUT_FREQUENCY

static

After how many iterations shall energy information be saved

Definition at line 67 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::MAXIMAL_NUMBER_OF_ITERATIONS

static

The maximal number of iterations to be carried out

Definition at line 54 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::MAXIMAL_SIMULATION_TIME

static

The maximal simulation time in ps(equivalent to MAXIMAL_NUMBER_OF_ITERATIONS

Definition at line 59 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::NUMBER_OF_ITERATION

static

The current number of iteration

Definition at line 63 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::REFERENCE_TEMPERATURE

static

The reference temperature in Kelvin

Definition at line 79 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::SNAPSHOT_FREQUENCY

static

After how many iterations shall a snapshot of the system be taken

Definition at line 71 of file molecularDynamics.h.

const char* BALL::MolecularDynamics::Option::TIME_STEP

static

The time step in picoseconds

Definition at line 75 of file molecularDynamics.h.