MD simulation of POPC bilayer with OPLS3e force field, 1000 mM NaCl part 1
Authors/Creators
Description
MD simulation of POPC (1-palmitoyl-2-oleoyl-phosphatidylcholine) bilayer with OPLS3e force field, 1000 mM NaCl part 1 (0-500ns)
Dataset contains trajectories (_trj) for the first 500ns of the 1000ns trajectory, topology (-out.cms), input files (.cfg, .msj, .cms), and other files.
For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_nacl1000_x-xns.tar.gz)
Dataset also contains Gromacs converted files (.xtc, .gro and .top)
System: POPC bilayer in water
Number of lipids: 200 (100/leaflet)
Number of waters: 8880
Salt: NaCl
Concentration: 1000 mM
Number of cations: 160
Simulation time: 1000 ns (in this dataset 0-500ns of original trajectories)
Simulation engine: Desmond 2019-4
Temperature: 300 K
Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 1000 mM NaCl part 2
Files
Files
(48.0 GB)
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md5:ec34a9b36aded791df1334aaefb56465
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md5:9eab283c06b3f9fc65c77e96611f7bd9
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md5:d0f2388351b3b8bc6de74d260d64f1ee
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md5:f2b497c6ab85d72909018b4e863f28f1
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6.0 GB | Download |
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md5:625b87a387863c53b25bf059ee7b0d1c
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15.6 MB | Download |
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md5:70da41e41907573546fc29910f6c3114
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5.9 GB | Download |
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md5:a7db9fda5cb915eec0109acb931f3b26
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3.7 MB | Download |
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md5:17ae11413afe7b14a6fb2194225c96f2
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3.7 MB | Download |
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md5:ad43a0e2f1b37030b9e3674faebf3585
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18.1 GB | Download |
Additional details
Related works
- Compiles
- Preprint: 10.26434/chemrxiv-2022-m89bg (DOI)