One-Dimensional Projection of Collective Variables for Effective Sampling of Complex Chemical Reaction Coordinates

A one-dimensional projection (ODP) technique is introduced to overcome the challenges in multidimensional sampling. With the help of a projected “advancement of reaction (ξ)” control parameter, it was demonstrated that multidimensional samplings could be performed with a single parameter, thus drama...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical theory and computation 2018-05, Vol.14 (5), p.2312-2321
Main Authors: Baek, Yong Su, Choi, Cheol Ho
Format: Article
Language:English
Subjects:
Acetic acid
Chemical reactions
Dimers
Free energy
Organic chemistry
Parameters
Sampling
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A one-dimensional projection (ODP) technique is introduced to overcome the challenges in multidimensional sampling. With the help of a projected “advancement of reaction (ξ)” control parameter, it was demonstrated that multidimensional samplings could be performed with a single parameter, thus dramatically reducing the computational overhead. In our test studies, the ODP technique successfully yielded the free energy surface of the double proton transfer reaction of the acetic acid dimer and the hydrolysis of the methyl diazonium ion. In short, the ODP can be a promising protocol for the samplings of complex chemical reaction dynamics.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.7b01139