OpenMM simulations of POPC using the CHARMM Drude2023 force field
Description
PSF, single CRD file, and DCD format trajectories for the final 200 ns of triplicate POPC simulations, from the publication
Drude Polarizable Lipid Force Field with Explicit Treatment of LongRange Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids
Yalun Yu, Richard M. Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W. Pastor,*
Benoît Roux,* Alexander D. MacKerell, Jr.,* and Jeffery B. Klauda*
https://doi.org/10.1021/acs.jctc.3c00203
DCD file names indicate the lipid, replica number, and the time point of the final coordinate set in the file; each file has frames spaced at 10 ps over a 50 ns interval.
Notes
Files
Files
(18.1 GB)
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md5:a2e22b7d38fa64941f80a2f5004925e4
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1.5 GB | Download |
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md5:3ee20602d01dd7f023266b2963a329ad
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1.5 GB | Download |
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md5:6a512360ae24d82c20384bee16770c21
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1.5 GB | Download |
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md5:212f90d76fc3b98ca328691c6e6a1b6a
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1.5 GB | Download |
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md5:c852643438aaf9d78d200ddc4596f945
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1.5 GB | Download |
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md5:0c79856f72c55ac19404a6ebbd5aeb9c
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1.5 GB | Download |
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md5:e4a6a3f3a4d84eac32ecb8561edf1f3a
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1.5 GB | Download |
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md5:29f9367a32f4511f879d67daabc747f7
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1.5 GB | Download |
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md5:b6fc7f2cd0f8f9ae31bea610c9fe29f9
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1.5 GB | Download |
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md5:223618f5e3781a8bcbefb2d08037d85c
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1.5 GB | Download |
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md5:5a9e41d2010e8b04eb4cc8dc699be6e0
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1.5 GB | Download |
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md5:a698afd0a2c979dfee957b8da050d080
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3.5 MB | Download |
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md5:643d850497cd71e3e415847b568475e5
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1.5 GB | Download |
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md5:ed5add8e47fd9b5b86efe0eeb7d51592
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6.2 MB | Download |
Additional details
Related works
- Cites
- Journal article: 10.1021/acs.jctc.3c00203 (DOI)