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QMERA Training

This course is available both on-site and on-line:

  • On-line: 3 hours
  • On-site: 1 day

On completion of the workshop the user will have covered:

  • Overview of methods for imbedding quantum mechanics simulations within a molecular mechanics simulation
  • Basic concepts on molecular modeling and density functional theory (internal coordinates, numerical basis sets, core treatment, exchange-correlation potentials, smearing )
  • Overview of the quantum mechanics server (DMol3) and the molecular mechanics server (GULP).
  • Tasks (energy, geometry optimization, dynamics, transition state search, transition state optimization)
  • Properties (population analysis, vibrational frequencies)

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