OpenMM simulations of POPC using the CHARMM Drude2023 force field in xtc format

PSF, single CRD file, and XTC format trajectories for the final 200 ns of triplicate POPC simulations, from the publication <strong>Drude Polarizable Lipid Force Field with Explicit Treatment of LongRange Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids</strong><br> Yalun Yu, Richard M. Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W. Pastor,*<br> 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.本数据集包含三份重复的1-棕榈酰-2-油酰-sn-甘油-3-磷酸胆碱（POPC）模拟的最后200纳秒轨迹文件，格式为XTC，同时附带单个CRD文件与PSF文件，数据源自以下论文：《显式处理长程色散的德鲁德极化脂质力场：饱和与单不饱和两性离子脂质的参数化与验证》，作者为Yalun Yu、Richard M. Venable、Jonathan Thirman、Payal Chatterjee、Anmol Kumar、Richard W. Pastor*、Benoît Roux*、Alexander D. MacKerell Jr.*以及Jeffery B. Klauda*，论文DOI链接为https://doi.org/10.1021/acs.jctc.3c00203。 XTC文件名可标识所用脂质类型与复本编号；每个文件的轨迹帧以10皮秒为间隔采样，总时长覆盖200纳秒。 10.5281/zenodo.7871949中的DCD子文件已由Batuhan Kav借助MDAnalysis拼接为单条200纳秒时长的XTC格式轨迹。