BALL::MolecularDynamics::Default Struct Reference

#include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>

List of all members.

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

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Detailed Description

Definition at line 91 of file molecularDynamics.h.

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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.