Published December 19, 2017
| Version v1
Dataset
Open
Simulations of POPC lipid bilayer in water solution at various NaCl and CaCl2 concentrations using ECC-POPC force field and various water models
Description
Classical molecular dynamics simulations of a POPC lipid bilayer in water solution at various NaCl and CaCl2 concentrations using ECC-POPC force field parameters, various water models and ECC-ions.
Simulations with SPC/E water model are in a separate Zenodo deposit
https://doi.org/10.5281/zenodo.1118266
file names report molar fraction of cations (i.e. not bulk concentrations)
simulations performed with Gromacs 5.1.4 (*.xtc files) and openMM 7 (*.dcd files)
simulation length 300 ns
temperature 313 K (otherwise noted)
Files
Files
(39.2 GB)
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