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
[2] DOI: 10.1021/ct300342n
[3] DOI: 10.1021/jz501780a
[4] DOI: 10.1016/j.bbamem.2016.09.015
[4] DOI: 10.1093/bioinformatics/btt055