Static Public Attributes
static const Size	MAXIMAL_NUMBER_OF_ITERATIONS

static const double	MAXIMAL_SIMULATION_TIME

static const Size	NUMBER_OF_ITERATION

static const Size	ENERGY_OUTPUT_FREQUENCY

static const Size	SNAPSHOT_FREQUENCY

static const double	TIME_STEP

static const double	REFERENCE_TEMPERATURE

static const double	BATH_RELAXATION_TIME

static const double	CURRENT_TIME

Detailed Description

Definition at line 91 of file molecularDynamics.h.

Member Data Documentation

const double BALL::MolecularDynamics::Default::BATH_RELAXATION_TIME

static

The parameter for heat bath coupling in picoseconds. Default = 0.2 ps

Definition at line 126 of file molecularDynamics.h.

const double BALL::MolecularDynamics::Default::CURRENT_TIME

static

The current time of the simulation in picoseconds Useful when doing several successive MD runs on the system

Definition at line 131 of file molecularDynamics.h.

const Size BALL::MolecularDynamics::Default::ENERGY_OUTPUT_FREQUENCY

static

After how many iterations shall the current energy/temperature be calculated/saved.

Definition at line 110 of file molecularDynamics.h.

const Size BALL::MolecularDynamics::Default::MAXIMAL_NUMBER_OF_ITERATIONS

static

The maximal number of iterations to be simulated.

Definition at line 96 of file molecularDynamics.h.

const double BALL::MolecularDynamics::Default::MAXIMAL_SIMULATION_TIME

static

The maximal simulation time in ps(equivalent to MAXIMAL_NUMBER_OF_ITERATIONS )

Definition at line 101 of file molecularDynamics.h.

const Size BALL::MolecularDynamics::Default::NUMBER_OF_ITERATION

static

The current number of iteration

Definition at line 105 of file molecularDynamics.h.

const double BALL::MolecularDynamics::Default::REFERENCE_TEMPERATURE

static

The reference temperature for the simulated system.

Definition at line 122 of file molecularDynamics.h.

const Size BALL::MolecularDynamics::Default::SNAPSHOT_FREQUENCY

static

After how many iterations shall the current positions/velocities be saved.

Definition at line 114 of file molecularDynamics.h.

const double BALL::MolecularDynamics::Default::TIME_STEP

static

The size of the time step in picoseconds. Default 0.0005 ps

Definition at line 118 of file molecularDynamics.h.