A general method for the searching of conformational space

A program has been written to carry out these calculations based on the DOCKER program [51] which was written for guests in rigid zeolites and is compatible with 

Obviously both the molecular dynamics and Monte Carlo methods can be used separately to provide more than structural information about the system. Molecular dynamics can be used to study the movement of the guest within the host while the Monte Carlo method can be used to provide thermodynamic data about the system. 

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