화학공학소재연구정보센터
Chemistry Letters, Vol.46, No.6, 862-865, 2017
How Does the Number of Initial Structures Affect the Conformational Sampling Efficiency and Quality in Parallel Cascade Selection Molecular Dynamics (PaCS-MD)?
The Parallel Cascade Selection Molecular Dynamics (PaCS-MD) is an enhanced conformational sampling to promote structural transitions from a given reactant. We here assessed how a number of initial structures, ninitial, affected the conformational sampling efficiency. We provide clear evidence that a large ninitial accelerated structural transitions. In contrast, a small ninitial showed a high conformational sampling efficiency as an accumulated simulation time over cycles, indicating that both ninitial values are suitable for promoting structural transitions.