Communications: Self-energy and corresponding virial contribution of electrostatic interactions in dissipative particle dynamics: Simulations of cationic lipid bilayers.
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.
Gao
Lianghui
L
College of Chemistry, Beijing Normal University, Beijing 100875, China. lhgao@bnu.edu.cn
Fang
Weihai
W
D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D055672:Static Electricity
D002412:Cations; D008051:Lipid Bilayers