Published April 27, 2023 | Version v1

OpenMM simulations of POPC using the CHARMM Drude2023 force field

Authors/Creators

  • 1. U.S. NIH, NHLBI Lab. of Membrane Biophysics

Description

PSF, single CRD file, and DCD 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

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.

 

Notes

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

Files

Files (18.1 GB)

Name Size
md5:a2e22b7d38fa64941f80a2f5004925e4
1.5 GB Download
md5:3ee20602d01dd7f023266b2963a329ad
1.5 GB Download
md5:6a512360ae24d82c20384bee16770c21
1.5 GB Download
md5:212f90d76fc3b98ca328691c6e6a1b6a
1.5 GB Download
md5:c852643438aaf9d78d200ddc4596f945
1.5 GB Download
md5:0c79856f72c55ac19404a6ebbd5aeb9c
1.5 GB Download
md5:e4a6a3f3a4d84eac32ecb8561edf1f3a
1.5 GB Download
md5:29f9367a32f4511f879d67daabc747f7
1.5 GB Download
md5:b6fc7f2cd0f8f9ae31bea610c9fe29f9
1.5 GB Download
md5:223618f5e3781a8bcbefb2d08037d85c
1.5 GB Download
md5:5a9e41d2010e8b04eb4cc8dc699be6e0
1.5 GB Download
md5:a698afd0a2c979dfee957b8da050d080
3.5 MB Download
md5:643d850497cd71e3e415847b568475e5
1.5 GB Download
md5:ed5add8e47fd9b5b86efe0eeb7d51592
6.2 MB Download

Additional details

Related works

Cites
Journal article: 10.1021/acs.jctc.3c00203 (DOI)