Published March 9, 2022
| Version v1
Dataset
Open
MD simulation of POPC bilayer with CHARMM36 force field, 100 mM CaCl2
Authors/Creators
Description
MD simulation of POPC bilayer with CHARMM36 force field, 100 mM CaCl2
Dataset contains simulation files including centered trajectory files. For the ease of the upload, trajectory files (.xtc) are divided to 100ns pieces (Cacl100mM_x-x.xtc)
System: POPC bilayer in water
Number of lipids: 200 (100/leaflet)
Number of waters: 8880
Salt: CaCl2
Concentration: 100 mM
Number of cations: 16
Simulation time: 1000 ns
Simulation engine: GROMACS 2019.5
Temperature: 300 K
Files
Files
(20.6 GB)
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md5:88dae7e537316be10b03d2cf455aca64
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md5:293892380926fdd0f56a439bc7ea0dd2
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md5:674cd5f36dae6aec4170c3828d026067
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2.0 GB | Download |
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md5:0175c3de39db2109b6317e1d3c82b5f6
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2.0 GB | Download |
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md5:4876405f9f9b401a06eeaae394d6fb7b
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2.0 GB | Download |
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md5:fae694e9b42d4a564c39ffb6d43a021a
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2.0 GB | Download |
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md5:424fb5f242499f3fa4fccc08d046b572
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2.0 GB | Download |
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md5:9be1b610b6587158813d43753ac5494e
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2.0 GB | Download |
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md5:440b13548007909ca625ad309e900bcf
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2.0 GB | Download |
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md5:3d21931d048c653e5e519d262affa0f4
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2.0 GB | Download |
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md5:442da0d19e7bbc8f6b54ae4af1108437
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334 Bytes | Download |
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md5:60d68ae14a4f10affad2eb6b0828621a
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334 Bytes | Download |
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md5:cbd8aab414d72a228e6c41e066f964ba
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26.8 kB | Download |
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md5:441ade57746cc3fd828e465b89f467b1
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38.6 kB | Download |
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md5:83f3a128a39fbc9fabe45f1c6c26d907
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312.0 MB | Download |
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md5:23768911947a34e1facb78d856b327e8
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3.7 MB | Download |
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md5:5132babb32e8159ec555bcfdd88cfb48
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1.3 MB | Download |
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md5:e73777b776b428cdda920694f7a72d0e
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643.2 MB | Download |
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md5:90589f160c784cfcac2cf8f5216c271c
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1.2 kB | Download |
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md5:e163a90c2d069565f80d1c2b4857d4ce
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648 Bytes | Download |
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md5:15fbf5036b593180ca563eeec5292417
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458 Bytes | Download |
Additional details
Related works
- Compiles
- Preprint: 10.26434/chemrxiv-2022-m89bg (DOI)