Photo by ellenaalice from unsplash
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,… Click to show full abstract
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.
Journal Title: Chemistry Letters
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!