Published August 19, 2022
| Version v1
Dataset
Open
Etidocaine binding to POPC membrane, CHARMM36-ParamChem, 69 mM, 298 K
Authors/Creators
Description
System info in README.yaml, including basic analysis - headgroup OP, averaged APL and repead distance, analysis performed only from eqilibrated part of the simulation, marked as "BINDINGEQ",
here:
FILES:
xtc:
NAME: [name]
SIZE: [MB]
MODIFIED: [yyyy-mm-dd time]
LENGTH: [ps]
SAVING_FREQUENCY: [ps]
BEGIN: [ps] - how much of the simulation was simulated before and is excluded
FILES:
tpr:
GMX_VERSION: gromacs version used for "gmx grompp" creation of *.tpr file at local computer
log:
GMX_VERSION: gromacs version used for "gmx mdrun" at cluster and read out from *.log file
Files
Files
(17.2 GB)
| Name | Size | |
|---|---|---|
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md5:bd5f091f67230198dfef5a29d7aaf794
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50.1 MB | Download |
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md5:9002a18d0c17d26a7e6eea3bb06dabd7
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39.4 MB | Download |
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md5:5c8b988c629ec9f1ab2e65d5b06bf6e2
|
20.2 MB | Download |
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md5:34c0f03f64009a4ae990f1bcca5bf5e3
|
1.2 kB | Download |
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md5:3e64b29f4cebaeb0326feefe9b58c4cb
|
15.4 MB | Download |
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md5:ef5f3e0da4a19e96297857b7b1a7ca55
|
525 Bytes | Download |
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md5:b79a516a972d2a22bafd95c32927b876
|
15.0 MB | Download |
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md5:d8777e74d8d460ab13375c6cbc0c7bc8
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17.1 GB | Download |
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md5:b775708a9992e91d629d2fae55472217
|
2.1 kB | Download |
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md5:0a516562c94392c4cc44619e73d7fc12
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213.7 kB | Download |