OpenMM simulations of DPPC using the CHARMM Drude2023 force field
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https://zenodo.org/record/7872740
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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 frames spaced at 10 ps over a 50 ns interval.
创建时间：
2023-04-28
