Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?
Year: 2009
Type: article
Abstract: 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.
Source: The European Physical Journal E
Authors: Han Wang, Christoph Junghans, Kurt Kremer
Institution: Max Planck Institute for Polymer Research
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,153
Funder: China Scholarship Council
OpenAlex ID: W1978656738