화학공학소재연구정보센터
Chemistry Letters, Vol.47, No.9, 1119-1122, 2018
How Does Friction Coefficient Affect the Conformational Sampling Efficiency of Parallel Cascade Selection Molecular Dynamics?
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.