Validation of molecular dynamics simulation

van Gunsteren, Wilfred F. and Mark, Alan E. (1998) Validation of molecular dynamics simulation. Journal of Chemical Physics, 108 15: 6109-6116. doi:10.1063/1.476021

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Author van Gunsteren, Wilfred F.
Mark, Alan E.
Title Validation of molecular dynamics simulation
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 1998-04-15
Sub-type Article (original research)
DOI 10.1063/1.476021
Open Access Status File (Author Post-print)
Volume 108
Issue 15
Start page 6109
End page 6116
Total pages 8
Place of publication United States
Publisher American Institute of Physics
Language eng
Abstract How the results obtained by computer simulation of molecular systems can be validated is considered. The overall quality of the simulated properties of a molecular system will depend on (i) the quality of the theory or model, (ii) the accuracy of the interatomic interaction function or force field, (iii) the degree of sampling, statistics and convergence reached in the simulation, (iv) the quality of the simulation software, and (v) how competently the simulation software is used. These five validation issues are discussed and illustrated with examples. Guidelines for different members of the scientific community are formulated which are aimed at enabling and improving the validation of simulation results in the literature. © 1998 American Institute of Physics.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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Created: Fri, 01 Apr 2011, 12:07:58 EST by Professor Alan Mark on behalf of School of Chemistry & Molecular Biosciences