Published March 10, 2022
| Version v2
Dataset
Open
MD simulation of POPC bilayer with OPLS3e force field. Full hydration 44 w/l
Authors/Creators
Description
MD simulation of POPC (1-palmitoyl-2-oleoyl-phosphatidylcholine) bilayer with OPLS3e force field. Full hydration 44 w/l.
Dataset contains trajectories (_trj), topologies (-out.cms) and 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 popc44_x-xns_trj.tar.gz)
Gromacs converted files are also included: popchydr44_0-500ns.xtc, desmond_md_popc200lip500ns-in_converted.gro desmond_md_popc200lip500ns-in_converted.top
System: POPC bilayer in water
Number of lipids: 200 (100/leaflet)
Number of waters: 8859
Simulation engine: Desmond 2019-4
Files
Files
(39.6 GB)
| Name | Size | Download all |
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md5:ffae3b3e3ddcaf1ea1e219308fb4a347
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1.3 MB | Download |
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md5:048866a7ac8a0c6f288444d3fd28c536
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3.8 MB | Download |
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md5:cdc60b6c0ea0598ad0796e700b4720e2
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126.5 kB | Download |
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md5:ae0f90564acc573621577f5c7894ae33
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8.1 kB | Download |
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md5:fa5c6ea16947841bfd89d8f980b794ca
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15.2 MB | Download |
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md5:7941009d49a18bd39f853b55e9cbddc0
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1.2 kB | Download |
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md5:503726b94cec2c99043c2461228400dc
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14.3 MB | Download |
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md5:cb18e624a4bd69b1efd17a4388716556
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23.2 MB | Download |
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md5:f8a3aacead614a0a263e1555ab1f3442
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68.3 MB | Download |
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md5:49aec16e9230e69c5e64382d66f574f6
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5.1 kB | Download |
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md5:b2791f6d194bfc8884c7f524e071bf08
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5.9 GB | Download |
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md5:9ddbaa5d458001025403d4c8042c6442
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5.9 GB | Download |
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md5:fc9938dc82a18a64a4ec055d606d1ab2
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5.9 GB | Download |
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md5:7b528bd4a60c4919f062d9fa986c6008
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5.9 GB | Download |
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md5:dc37ffd6c9bd3b517c69ca5dfcfbcb59
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15.2 MB | Download |
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md5:5a13d41da0df6114fdcf0639845d5dc7
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5.9 GB | Download |
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md5:2b522f95e0719fb5919ca145351d90c0
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10.0 GB | Download |
Additional details
Related works
- Compiles
- Preprint: 10.26434/chemrxiv-2022-m89bg (DOI)