SIMULATION TECHNIQUES BASED ON MOLECULAR MECHANICS

The type of m ethods used in calculations using molecular mechanics forcefields descriptions of m atter are very similar to those for the Born m odel m ethods. Chapter 5 will investigate the interaction of molecules w ith m icroporous materials and we will utilise molecular mechanics to describe the molecular interactions. Energy m inimisation techniques will be applied to both molecular (or finite lattice) systems and to periodic systems. Further methodological details will be discussed in section 5.3 of Chapter 5.

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