The DOI matches its Crossref record; 40 of the 40 references it cites were found in a registry or an index.
Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
Open accessAbstract
We employ the inverse Boltzmann method to coarse-grain three commonly used three-site water models (TIP3P, SPC and SPC/E) where one molecule is replaced with one coarse-grained particle with isotropic two-body interactions only. The shape of the coarse-grained potentials is dominated by the ratio of two lengths, which can be rationalized by the geometric constraints of the water clusters. It is shown that for simple two-body potentials either the radial distribution function or the geometrical packing can be optimized. In a similar way, as needed for multiscale methods, either the pressure or the compressibility can be fitted to the all atom liquid. In total, a speed-up by a factor of about 50 in computational time can be reached by this coarse-graining procedure.
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Cited by
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The power of coarse graining in biomolecular simulations
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How Water’s Properties Are Encoded in Its Molecular Structure and Energies
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Metadata
- Authors
- Wang, H., Junghans, C., & Kremer, K.
- Venue
- The European Physical Journal E
- Published
- 2009-01-14
- Volume
- 28
- Issue
- 2
- Pages
- 221-229
- ISSN
- 1292-8941 (ISSN-L)
- 1292-895X
- OpenAlex
- W1978656738
- Cited by
- 269
- References
- 40
- FWCI
- 11.27
- Type
- journal article
- Language
- en
- Open access
- hybrid
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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