Molecular Dynamics

Molecular dynamics (MD) deals with the study of physical movements of the atoms and molecules using computer simulation method, so it is referred to as one of the type of N-body simulation. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic evolution of the system. The trajectories of atoms and molecules are commonly determined by solving them numerically using Newton’s equations of motion for a group of collaborating particles. The forces between the particles and their potential energies are calculated using inter-atomic potentials or molecular mechanics force fields.

  • Steered molecular dynamics (SMD)
  • Potentials in ab-initio methods
  • Coarse-graining and reduced representations
  • Hybrid QM/MM

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