OpenMM simulations of POPC using the CHARMM Drude2023 force field in xtc format
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下载链接：
https://zenodo.org/record/7916286
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资源简介：
PSF, single CRD file, and XTC 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
XTC file names indicate the lipid and the replica number; each file has frames spaced at 10 ps over a 200 ns interval.
The DCD sub-files in 10.5281/zenodo.7871949 have been concatenated into a single 200 ns long trajectory in xtc format by Batuhan Kav using MDAnalysis.
创建时间：
2023-05-10
