The Library
A metadynamics-based approach to sampling crystallisation events
Tools
Quigley, David and Rodger, P. Mark (2009) A metadynamics-based approach to sampling crystallisation events. Molecular Simulation, Vol.35 (No.7). pp. 613-623. doi:10.1080/08927020802647280 ISSN 0892-7022.
Research output not available from this repository.
Request-a-Copy directly from author or use local Library Get it For Me service.
Official URL: http://dx.doi.org/10.1080/08927020802647280
Abstract
We discuss the practicalities of applying the metadynamics method to sampling crystallisation events in molecular systems. Suitable choices for collective coordinates are presented along with criteria for their parameterisation. Issues arising from finite-size effects are discussed with particular reference to the generation of multiple clusters when biasing global order parameters. We also consider the applicability of two methods for enhancing the accuracy of the reconstructed free-energy landscape. The discussion is illustrated with example data from freezing in the Lennard-Jones and ice-water systems.
Item Type: | Journal Article | ||||
---|---|---|---|---|---|
Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Computer Science Faculty of Science, Engineering and Medicine > Science > Physics |
||||
Library of Congress Subject Headings (LCSH): | Crystallization, Molecular dynamics -- Computer simulation, Ice | ||||
Journal or Publication Title: | Molecular Simulation | ||||
Publisher: | Taylor & Francis Inc. | ||||
ISSN: | 0892-7022 | ||||
Official Date: | 2009 | ||||
Dates: |
|
||||
Volume: | Vol.35 | ||||
Number: | No.7 | ||||
Number of Pages: | 11 | ||||
Page Range: | pp. 613-623 | ||||
DOI: | 10.1080/08927020802647280 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Version or Related Resource: | Paper presented at: CCP5 Annual Conference on Surfaces and Interfaces, London School Economics, London, UK, 2008 | ||||
Conference Paper Type: | Paper | ||||
Type of Event: | Conference |
Data sourced from Thomson Reuters' Web of Knowledge
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |