Molecula Numerica

Molecula Numerica is a Molecular Dynamics (MD) simulator using brand-new software technology.

Molecular Dynamics is a numerical simulator to simulate the motion of molecules. In MD, the forces between the molecules is modeled as fixed ones for the simplicity or reasonable amount of computation. The force models could be changed with each couple of molecules. Many researchers have suggested good force models to simulate the molecular dynamics. If you have to simulate many kinds of molecules the force calculation must be very complex. So the programing of the case must be very heavey one. For the better maintainability, we introduce the Meta-Programming and object oriented design using C++'s template mechanism. Using this mechanism your programming cost should be reduced when you add new force models to the simulator. The detail is described in a paper at Society of Computer Chemistry, Japan.  The software can be downloaded from this site