Popc Monolayer Simulations With Slipids+Opc

POPC monolayers simulated at a varying area per lipid in the NVT ensemble. The Slipids lipid model [1,2] is employed together with the 4-point OPC water model [3]. Each system contains two monolayers with 64 lipids each, except for the system '120large', which contains 256 lipids per monolayer. These monolayers are separated by a water slab, and surrounded by vacuum. The number in the filename corresponds to the area per lipid in Ångströms. The starting structures were taken from [4], which also provides detailed information on system setup. The simulations in [4] used TIP3P water, which was replaced by OPC, followed by energy minimization and production runs. All trajectories, 100 ns long, are simulated with Gromacs 4.6.x [5] using the parameters given in the mdp file. The topologies for the lipids can be obtained from http://www.fos.su.se/~sasha/SLipids/Downloads.html and for the OPC water model from https://bioinformatics.cs.vt.edu/~izadi/ . Note that .top and .ndx files are for all systems except for the "120large". [1] DOI: 10.1021/jp101759q<br> [2] DOI: 10.1021/ct300342n<br> [3] DOI: 10.1021/jz501780a<br> [4] DOI: 10.1016/j.bbamem.2016.09.015<br> [4] DOI: 10.1093/bioinformatics/btt055