OpenMM simulations of DOPC using the CHARMM Drude2023 force field

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.

The data files contain additional atom types for the Drude particles and oxygen lone pairs

Keywords

DOPC drude polarizable force field simulation trajectories, POPC drude polarizable force field simulation trajectory, POPE drude polarizable force field simulation trajectories

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