This repository shows the development of ECC-POPS - classical MD lipid models with implicitly embedded electronic polarization through Electronic Continuum Correction (ECC).
Directory structure and working style is highly inspired by open-collaboration NMRLipids projects, with its GitHub repositories.
Folder Manuscript contains LaTeX and PDF version of the manuscript.
Folder topologies contains topologies of the employed molecules in Gromacs format (i.e. *.itp files). This includes:
ECC-lipids:
- phospholipids POPC & POPS
- SPC/E water model
- ECC cations and anions
Amber lipid14/17:
- phospholipids POPC & POPS
- TIP3p water model
- cations and anions
Repository MATCH is often also employed as a data source and a tool with analysis scripts.
Parameters for ions are directly taken from a repository collecting most of the available models.
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- proj. II: lipid-ion interaction, published in PCCP, 2017, DOI: 10.1039/C6CP04883H
- proj. IV