POPC monolayer simulations with Charmm36+OPC @ 323 K

<p>POPC monolayers simulated at a varying area per lipid in the NVT ensemble. The Charmm36 lipid model [1] is employed together with the 4-point OPC water model [2].</p> <p>Each system contains two monolayers with 64 lipids each, except for the system &#39;120large&#39;, which contains 256 lipids per monolayer. These monolayers are separated by a water slab, and surrounded by vacuum.&nbsp;</p> <p>The number in the filename corresponds to the area per lipid in &Aring;ngstr&ouml;ms. The starting structures were taken from [3], which also provides detailed information on system setup. The simulations in [3] used TIP3P water and Slipids lipids, which were&nbsp;replaced by OPC water and Charmm36 lipids, followed by energy minimization and production runs.</p> <p>All trajectories, 100 ns long, are simulated with Gromacs 5.0.x [4] using the parameters given in the mdp file. The topologies for the lipids can be obtained from Charmm-GUI and for the OPC water model from https://bioinformatics.cs.vt.edu/~izadi/ .</p> <p>Note that .top and .ndx files are for all systems except for the &quot;120large&quot;.</p> <p>[1] DOI: 10.1021/jp101759q<br> [2] DOI: 10.1021/jz501780a<br> [3] DOI: 10.1016/j.bbamem.2016.09.015<br> [4] DOI: 10.1016/j.softx.2015.06.001</p>