DPPC monolayer simulations with Charmm36+OPC @ 323 K

<p>DPPC 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 with a change in simulation box size, except for the system titled &#39;large&#39;. &#39;200large&#39; contains 128 lipids per monolayer, &#39;400large&#39; 64 lipids per monolayer and &#39;1500large&#39; 17 lipids per monolayer. These &#39;large&#39; monolayers all have the same simulation box size. All 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 [4], which also provides detailed information on system setup. The simulations in [3] used Slipids lipid model and TIP3P water model, which were replaced by Charmm36 lipid model and the OPC water model, followed by energy minimization and production runs. The &#39;large&#39; monolayers were generated from the system &#39;md100&#39; by replicating it four-fold (2x2) and subsequently removing lipids until the desired area per lipid was reached.</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>[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>