Published November 14, 2018
| Version v1
Dataset
Open
Molecular dynamics simulations of lipid bilayers containing POPC and POPS with the lipid17 force field and ff99 ions
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 at various NaCl, KCl and CaCl2 concentrations, with Na+ counterions (and K+ counterions when noted with "_KCl" suffix).
Lipid17 force field parameters used for lipids, TIP3p water model and ff99 ions.
The file names report the number of additional cations.
simulations performed with Gromacs 2018.0 (*.xtc files)
simulation length 1000 ns = 1 microsecond
temperature 298 K
Gromacs simulation setting is in the file npt_lipid_bilayer.mdp
Files
Files
(7.6 GB)
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