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The exhaustive list of topics in Molecular Simulation Methods in which we provide Help with Homework Assignment and Help with Project is as follows:

  • Atomic and molecular interactions
  • Surface effects and the concept of PBC
  • Generalized coordinates and equations of motions
  • Finite difference methods of solving differential equations
  • Short- vs. long-range interactions (potential truncation)
  • tatistical Mechanics: Time average vs. ensemble average properties
  • Measurement of temperature and its control
  • Methods of setting up model simulation systems
  • Equilibration
  • Development of a molecular dynamics (MD) code of simple Lennard-Jones fluid
  • Monte Carlo (MC) method: Metropolis importance sampling technique
  • Development of a MC code
  • Methods to analyze results
  • MC methods