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/content/aip/journal/jcp/132/3/10.1063/1.3297889
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/content/aip/journal/jcp/132/3/10.1063/1.3297889
2010-01-19
2016-12-03

Abstract

General expressions of self-energy and corresponding virial terms for electrostatic interactions in dissipative particle dynamics simulations are derived in this article. In the lattice-sum electrostatics, we found the essential process is to solve the electric field equation of each individual point charge. Strong inward pressure caused by the self-energy is eliminated by subtracting the corresponding virial from the total virial. The resulting method is tested by simulating cationic lipid bilayers in constant pressure ensemble.

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