Different classes of chemical problem

Reference no: EM133087910

CHT317 Molecular Modelling for Postgraduate Chemists

• Demonstrate awareness of the suitability of different molecular simulation methods for different classes of chemical problem.
• Describe the strengths and weaknesses of such methods in particular scenarios.
• Be aware of examples of application of molecular modelling from literature sources.

• Carry out simulations of chemical, bio-molecular and/or solid-state systems using appropriate choices of methodology and parameter sets for the chemical problem of interest.
• Extract and analyse relevant data from the results of simulations in order to derive chemically relevant information.
• Design strategies for new simulations based on literature precedent and/or understanding of the fundamentals of simulation methods.

• Communicate data, findings and procedures from a variety of sources (literature, electronic databases and/or calculations) in a manner suitable for molecular modellers and non-specialists.
• Understand the scope of particular methods, appreciate the errors involved and how to estimate and control such errors.
• Appreciate the trade-off between accuracy and computational resources.

Reference no: EM133087910

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