Single lipid component membrane bilayer MD with CHARMM36 force field, simulated with the CHARMM program

Data for ten single component lipid bilayer simulations, with 3 files per lipid: a DCD file with coordinates, a PSF file describing the system, and a .zip file containing the starting coordinate set (CHARMM COOR format) and the other inputs used for the CHARMM simulations. Only the POPG system includes ions: Na+ to neutralize the lipids, and ca. 0.15 M NaCl. The DCD trajectory files contain coordinate sets stored at 0.1 ns intervals, and are in the original CHARMM binary format. Lipid Nlpd Nwat ns DLPC 648 25920 200 DMPC 648 16632 100 DOPC 648 21681 350 DOPE 648 21681 350 DPPC 648 19701 300 POPC 648 20178 200 POPE 720 23049 100 POPG 648 29160 200 PSM 648 18828 200 SDPE 648 25920 100 "Mechanical properties of lipid bilayers from molecular dynamics simulation", R. M. Venable, F. L. Brown and R. W. Pastor, Chemistry and Physics of Lipids, 192 pp. 60-74 (2015). https://pubmed.ncbi.nlm.nih.gov/26238099/ https://www.sciencedirect.com/science/article/pii/S0009308415300190?via%3Dihub See also: "Identifying systematic errors in a power spectral analysis of simulated lipid membranes" Muhammed F. Ergüder, Markus Deserno J. Chem. Phys. 154, 214103 (2021); doi: 10.1063/5.0049448