Isothermal-isobaric algorithm to study the effects of rotational degrees of freedom-Benz water model
We have developed isothermal-isobaric algorithm for non-equilibrium Monte Carlo simulations. As first we have shown that the new method correctly predict density by comparing it to the density determined in canonical Monte Carlo simulations through the virial pressure. The new method was then used t...
| Veröffentlicht in: | Journal of molecular liquids. - 1998. - 349(2022) vom: 01. März |
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| Format: | Online-Aufsatz |
| Sprache: | English |
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2022
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| Zugriff auf das übergeordnete Werk: | Journal of molecular liquids |
| Schlagworte: | Journal Article Isotermal isobaric Monte carlo methods Water |
| Online verfügbar |
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