Extending the Time Scale Path Methodologies

Molecular dynamics (MD) is the most widely used computational method to study the kinetic and thermodynamic properties of atomic and molecular systems.These properties are obtained by solving the microscopic equations of motion (Eq. [1]) for the system under consideration. The multiple time-step algorithms discussed earlier have extended the time scale that can be reached, but, the gain is still insufficient for the study of many processes for many systems, such as biomolecules, this simulation time is inadequate to study large conformational changes or to study rare but important events as examples. 

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