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Optimizing Phase Space Configuration for Molecular Dynamics Using Figure of Merit

This process outlines how to initialize and optimize the parameters for a Molecular Dynamics (MD) simulation. It includes calculating the Figure of Merit (FOM) based on the initial value and phase space configuration, allowing for evaluation of the current configuration's effectiveness. Users can revisit previous phase space setups or select new parameters based on FOM acceptance. The cycle continues with recalculating FOM until an optimal configuration is achieved, streamlining MD simulation processes in computational chemistry.

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Optimizing Phase Space Configuration for Molecular Dynamics Using Figure of Merit

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  1. Initialize PE parameters Initial MD run Calculate FOM Store initial FOM value and phasespace configuration Go back to previous phasespace configuration Select new PE parameters If FOM is accepted If FOM not accepted Run MD Calculate FOM

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