Recent Updates to the Charmm Lipid Force Fields

Abstract

Since its release in the early 1990s, the CHARMM lipid force field (FF) has been updated frequently to agree with experimental data and to work with state-of-art simulation protocols. The most recent all-atom version, C36, has been heavily used due to the diversity of lipids it covers and the well-designed parameters, but it is not suitable for monolayer simulations due to the inconsistency of surface tension with experiment. To fix this problem, we introduced the long-range Lennard-Jones (LJ) interactions using the LJ Particle Mesh Ewald (LJ-PME) method and optimized the C36 parameter set to work with LJ-PME.