#include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>
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 |
const double BALL::MolecularDynamics::Default::BATH_RELAXATION_TIME [static] |
The parameter for heat bath coupling in picoseconds. Default = 0.2 ps
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
const Size BALL::MolecularDynamics::Default::ENERGY_OUTPUT_FREQUENCY [static] |
After how many iterations shall the current energy/temperature be calculated/saved.
The maximal number of iterations to be simulated.
const double BALL::MolecularDynamics::Default::MAXIMAL_SIMULATION_TIME [static] |
The maximal simulation time in ps(equivalent to MAXIMAL_NUMBER_OF_ITERATIONS )
const Size BALL::MolecularDynamics::Default::NUMBER_OF_ITERATION [static] |
The current number of iteration
const double BALL::MolecularDynamics::Default::REFERENCE_TEMPERATURE [static] |
The reference temperature for the simulated system.
const Size BALL::MolecularDynamics::Default::SNAPSHOT_FREQUENCY [static] |
After how many iterations shall the current positions/velocities be saved.
const double BALL::MolecularDynamics::Default::TIME_STEP [static] |
The size of the time step in picoseconds. Default 0.0005 ps