The use of an effective intermolecular potential often involves a compromise between more accurate, complex functional forms and more tractable simple representations. To study this choice in detail, we systematically derive coarse-grained isotropic pair potentials that accurately reproduce the oxygen-oxygen radial distribution function of the TIP4P-Ew water model at state points over density r...

In this work we present an efficient procedure to evaluate effective pair potentials, compatible with "experimental" structure factors, using a Monte Carlo simulation scheme. The procedure does not require the use of inverse Fourier transforms and is robust and rapidly convergent. As a test case the structure factor of liquid Selenium obtained from a Tight-Binding Molecular Dynamics simulation ...

Fingerprinting with molecular markers allows precise, objective and rapid variety identification. In this study, simple sequence repeat (SSR) markers were used to fingerprint the forty-eight main commercial rice cultivars under cultivation at present in Zhejiang Province, China, and identify indica and japonica subspecies including eight groups of closely related cultivars. Eighteen of the thir...

The partial Wills-Harrison effective pair potentials in liquid equiatomic Co-Ni alloy are considered. It is shown that the account of the non-diagonal d-d couplings between electrons leads to similar changes in characteristics of the pair-potential first minimum as for Fe-Co and Fe-Ni equiatomic alloys.