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.
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Wang, H., Junghans, C. & Kremer, K. Comparative atomistic and coarse-grained study of water: What do we lose by coarse-graining?. Eur. Phys. J. E 28, 221–229 (2009). https://doi.org/10.1140/epje/i2008-10413-5
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DOI: https://doi.org/10.1140/epje/i2008-10413-5