Macs in Chemistry

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Molecula Numerica

A new version of Molecula Numerica this new release is regarded as a beta release
Molecula Numerica is a software categorized in Molecular Dynamics Simulator. The software is produced to give priority to the visualization of the atoms/molecules. You can see what happened in the atomic world in a REAL-TIME sense. Of course the actual time scale of the phenomena in atomic world is pretty small, we mean you can see the computation results in REAL-TIME.
The software simulates not only translating motions but also rotational motions of atoms/molecules. Multi-atom molecules are dealt as a rigid body. So the software has a limitation coming from which High frequency vibration of the bonding is neglected. But the time integration is effectively fast by the simple model. To solve the rotational motion the simulator adopts
quaternion based rotational equation. As for the scheme for time stepping, a Leap-Frog is adopted.
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