How Does Friction Coefficient Affect the Conformational Sampling Efficiency of Parallel Cascade Selection Molecular Dynamics?
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<p>Parallel cascade selection molecular dynamics (PaCS-MD) is a conformational sampling method for generating transition paths from a given reactant to a product. PaCS-MD repeats a cycle of short-time MD simulations from initial structures relevant to the conformational transitions. To efficiently perform PaCS-MD, it might be essential to set reasonable parameters in the applications. As a parameter, the friction coefficient is changed to address how the computational efficiency is affected by the surrounding friction.</p>
- Chemistry Letters
Chemistry Letters 47(9), 1119-1122, 2018
The Chemical Society of Japan