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ERIC Number: EJ1178616
Record Type: Journal
Publication Date: 2018-May
Pages: 7
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
Comparing Classical Water Models Using Molecular Dynamics to Find Bulk Properties
Kinnaman, Laura J.; Roller, Rachel M.; Miller, Carrie S.
Journal of Chemical Education, v95 n5 p888-894 May 2018
A computational chemistry exercise for the undergraduate physical chemistry laboratory is described. In this exercise, students use the molecular dynamics package Amber to generate trajectories of bulk liquid water for 4 different water models (TIP3P, OPC, SPC/E, and TIP4Pew). Students then process the trajectory to calculate structural (radial distribution functions) and dynamic (diffusion coefficients) properties of water that they compare to experimental values and to the other models. On the basis of these comparisons, students are also able to draw conclusions regarding the relative efficacy of these water models at modeling properties of real water.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A