Simulation systems of: "Free energies of membrane stalk formation from a lipidomics perspective"

Simulation systems of:

Free energies of membrane stalk formation from a lipidomics perspective

Chetan S. Poojari, Katharina C. Scherer, Jochen S. Hub

Nature Communications, 12,  6594 (2021), https://doi.org/10.1038/s41467-021-26924-2

First published as  a preprint manuscript in BioRxiv as:

Free energies of stalk formation in the lipidomics era

Chetan S. Poojari, Katharina C. Scherer, Jochen S. Hub,

BioRxiv, https://www.biorxiv.org/content/10.1101/2021.06.02.446700v1, 2021

The archive contains

• starting conformations of double-membrane systems
• topologies
• MD parameter files

Running the simulations requires a modified version of GROMACS, which implements the chain coordinate available at GitLab:

https://gitlab.com/cbjh/gromacs-chain-coordinate