Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties.
Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties.
Christian L. Wennberg,T. Murtola,B. Hess,E. Lindahl
2013 · DOI: 10.1021/ct400140n
Journal of Chemical Theory and Computation · 167 Citations
TLDR
An approximation for combination rules in reciprocal space is proposed that significantly reduces the computational cost of Lennard-Jones PME and makes accurate treatment of all nonbonded interactions competitive with simulations employing long cutoffs.