Published October 15, 2024
| Version v1
Dataset
Open
MD simulations of TOCL(TMA/Na) and TLCL(Na) in CHARMM36
Authors/Creators
-
1.
Heidelberg University
-
2.
University of Bergen
Description
Simulation of TLCL and TOCL is done in GROMACS 2024.x in fully hydrated states using standrad CHARMM-GUI protocol over 500 ns after 100 ns of pre-equilibration (not deposited). Trajectory is saved every 100 ps with velocities. Temperature 303K (v-rescale), pressure semi-isotropic 1bar (parrinello-rahman). Three systems are deposited:
- TLCL (33/33), NaCl (66*2+15), H2O (~45 w/P)
- TOCL (33/33), TMACl (66*2+11), H2O (~32 w/P)
- TOCL (33/33), NaCl (66*2+11), H2O (~40 w/P)
Files
clitp-charmm36.zip
Files
(12.3 GB)
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457 Bytes | Download |
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165.0 MB | Download |
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2.3 MB | Download |
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457 Bytes | Download |
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165.0 MB | Download |
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2.2 MB | Download |
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md5:9adaa376aba5e3a9ebe1b4cc98460676
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915.4 kB | Download |
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md5:4c7a425189e311921ee7e17da0c730ec
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3.9 GB | Download |
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md5:1caf1596124fa84fa9f917c8efca2978
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472 Bytes | Download |
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md5:dbc4bad784d822e8419c244e9d88c8c5
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1.1 MB | Download |
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md5:685e61db8f27ab2792fbaf67a55f52c6
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165.0 MB | Download |
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md5:6ca85322e1dd6957510fc29599b9277b
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2.2 MB | Download |
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md5:a32cb8bf1e238bc69796df8957424a23
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3.8 GB | Download |
Additional details
Dates
- Collected
-
2024-07-30Computations