Tips for molecular dynamics methods
In molecular dynamics calculations, materials are reproduced in computers showing almost the same structural and dynamic behavior as the real ones. This can be done just by solving the equation of motion for the molecules while considering intermolecular interactions among them. Then, the pressure and temperature of the system are controlled at the expected values by keeping the system in contact with a thermostat and barostat. Physical properties may be analyzed from trajectories. In a sense, the molecular dynamics calculation is a sort of experiment done in computers.
- 1 Department of Applied Materials Chemistry, Nagoya University