#include <BALL/MOLMEC/MDSIMULATION/molecularDynamics.h>
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 |
Local classes for option names and default option values for all MD(sub)classes.
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.
const char* BALL::MolecularDynamics::Option::CURRENT_TIME [static] |
The current time of the simulation in picoseconds
const char* BALL::MolecularDynamics::Option::ENERGY_OUTPUT_FREQUENCY [static] |
After how many iterations shall energy information be saved
const char* BALL::MolecularDynamics::Option::MAXIMAL_NUMBER_OF_ITERATIONS [static] |
The maximal number of iterations to be carried out
const char* BALL::MolecularDynamics::Option::MAXIMAL_SIMULATION_TIME [static] |
The maximal simulation time in ps(equivalent to MAXIMAL_NUMBER_OF_ITERATIONS
const char* BALL::MolecularDynamics::Option::NUMBER_OF_ITERATION [static] |
The current number of iteration
const char* BALL::MolecularDynamics::Option::REFERENCE_TEMPERATURE [static] |
The reference temperature in Kelvin
const char* BALL::MolecularDynamics::Option::SNAPSHOT_FREQUENCY [static] |
After how many iterations shall a snapshot of the system be taken
const char* BALL::MolecularDynamics::Option::TIME_STEP [static] |
The time step in picoseconds