A novel method is presented for the calculation of the chemical potential of molecules with articulated structure by molecular simulation. The method, based on a biased sampling of phase space, is applied here to systems of linear alkanes represented by methylene pseudoatoms connected by rigid bonds at fixed angles. The results of our biased‐sampling scheme are compared to those of other available methods (when they can provide results) for calculation of the chemical potential of dense systems.
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© 1992 American Institute of Physics.
1992
American Institute of Physics
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