EnCurv: Simple Technique of Maintaining Global Membrane Curvature in Molecular Dynamics Simulations

The EnCurv method for maintaining membrane curvature in molecular dynamics simulations is introduced. The method allows maintaining any desired curvature in a sector of lipid membrane bent in a single plane without adding any unphysical interactions into the system and without restrictions on lateral and transversal lipid diffusion and distribution. The current implementation is limited to the membranes curved in a single plane but generalization to arbitrary curvature and membrane topology is possible. The method is simple, easy to implement, and scales linearly with the system size. EnCurv is agnostic to the force field, simulation parameters, and membrane composition. The proof of principle implementation (https://github.com/yesint/EnCurv) is compatible with the majority of modern simulation packages and shows consistent results on the model systems.

Automated summary

The EnCurv method is introduced for maintaining membrane curvature in molecular dynamics simulations, allowing for any desired curvature in a lipid membrane sector bent in a single plane. The method is simple, easy to implement, and scales linearly with system size, while being agnostic to force field, simulation parameters, and membrane composition. The proof of principle implementation is compatible with most modern simulation packages and yields consistent results on model systems.