OpenMM simulations of DLPC using the CHARMM Drude2023 force field
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https://zenodo.org/record/7872782
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资源简介：
The dataset contains a PSF, a formatted coordinate file (CRD), and DCD files with the final 200 ns from
each of 3 replicate simulations from the paper
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 50 ns of data, with coordinate sets spaced at 10 ps between frames.
创建时间：
2023-04-28
