What can be understood from molecular dynamics calculations
We will introduce the target of analysis, the physical property information obtained, and examples of analysis that can be understood from molecular dynamics calculations.
In molecular dynamics simulations, the motion of particles (atoms and molecules) is simulated by applying Newton's equations of motion to individual particles, and the physical properties of the system are calculated based on statistical thermodynamics, along with evaluating the response and dynamics to external fields such as temperature and pressure. The results obtained are effective for predicting the structure and properties of materials and contribute to solving problems in research and development involving materials engineering and molecular biology.
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