Studies in Molecular Dynamics. I. General Method

Key Points

• To establish a general computational method for numerically solving the simultaneous classical equations of motion for systems containing several hundred interacting particles.
• Formulated and numerically integrated the simultaneous equations of motion for multi-particle classical systems using electronic computation.
• Optimized programmatic execution for digital computers while identifying key limitations of the numerical scheme.
• Successfully computed exact trajectories and dynamical behavior for systems of several hundred interacting particles.
• Established efficient algorithmic strategies to maximize computational performance and mitigate numerical scheme constraints.
• Demonstrated the broad applicability of the molecular dynamics approach to problems across equilibrium and nonequilibrium statistical mechanics.