Published November 14, 2018
| Version v1
Dataset
Open
Molecular dynamics simulations of lipid bilayers containing POPC and POPS (5:1) with ECC-lipids force field, and Na+ (K+) counterions at various CaCl2 additional concentrations
Authors/Creators
- 1. Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences
Description
Classical molecular dynamics simulations of various mixtures of POPC:POPS lipid bilayers in water solution with Na+ counterions (or with K+ counterions when noted with "_KCl" suffix) and an additional concentration of CaCl2.
The numbers in the file names denote the number of additional Ca2+ cations.
ECC-lipids force field parameters used for lipids, SPC/E water model and ECC-ions, all parameters available at https://github.com/jmelcr/ecc_lipids
simulations performed with Gromacs 2018.0 (*.xtc files)
simulation length 1000 ns = 1 microsecond
temperature 298 K
Simulations without additional salts are at a separate deposit: 10.5281/zenodo.1488094.
Files
Files
(21.2 GB)
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