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

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