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Article ID: 916 - Last Modified:

Have liquids such as chloroform and DMSO have been validated with OPLS_2005?

A comparison of densities and enthalpies of vaporization for 106 liquids predicted with the OPLS_2005 force field showed very little difference from the results predicted with OPLS-AA. Since OPLS-AA was parameterized to reproduce these properties, we believe that OPLS_2005 should also perform well on pure liquids.

Keywords: Force field, liquids

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