MdSimulation

  1. MdSimulation
    1. Synopsis
    2. Examples
    3. Tutorials
    4. External Links
    5. Known Bugs

SimulationBuilder > MD > MdSimulations

This is the main class that declares an MD simulation. The class contains a ForceRoutine?, an Interaction class, BoundaryConditions?, MdParticle?(s), Units, and an IntegrationScheme? as well as other optional classes known as MdSimulationComponent?(s). The MdSimulation class contains many "Set..." member functions used to set various classes.

Synopsis

#include <glotzilla++.h>

//declare as an instance ...

MdSimulation simulation_name;

//or derive a new class from it

class MySimulation : public MdSimulation
{
   //...
};

Note that MdSimulation requires the glotzilla++ header file. Deriving from MdSimulation is much more powerful than declaring an instance.

Examples

For example, the following code declares an MD simulation and sets the interaction to LennardJones. 

#include <glotzilla++.h>

int main(int argc, char **argv)
{
   //some code

   MdSimulation my_simulation;
   my_simulation.SetInteraction(new LennardJones);

   //some more code

   return 0;
}

Tutorials

Known Bugs

Error: Failed to load processor Timestamp
No macro or processor named 'Timestamp' found