POPC/Cholesterol @ 310K. 0, 10, 40, 50 and 60 mol-% cholesterol. Model by Maciejewski and Rog
Input parameter files and parts of the resulting trajectories for a POPC bilayer simulation with varying amounts of cholesterol. The systems contain 0, 10, 40, 50 or 60 mol-% cholesterol and a total of 128 lipids (POPC+cholesterol). The force field is an extension to the OPLS-based force field by the same authors . All simulations are conducted by Waldemar Kulig and the simulations with 0, 10 and 40 mol-% cholesterol have earlier been discussed in .
md_cholXX.tpr – XX mol-% cholesterol; run input file for Gromacs versions 4.6 and above.
md_cholXX.xtc – The last 200 ns of a 400 ns long simulation (200 ns discarded from the beginning). XX mol-% cholesterol. Data saved every 100 ps.
This data is used in the project "Matching lipid force fields with NMR data", see: http://nmrlipids.blogspot.fi and referred to in the blog as 'MacRog'
 Maciejewski, A., Pasenkiewicz-Gierula, M., Cramariuc, O., Vattulainen, I., and Rog, T. Refined OPLS All-Atom Force Field for Saturated Phosphatidylcholine Bilayers at Full Hydration. The Journal of Physical Chemistry B 118, 4571–4581 (2014). DOI: 10.1021/jp5016627
 Kulig, W., Jurkiewicz, P., Olzynska, A., Tynkkynen, J., Javanainen, M., Manna, M., Rog, T., Hof, M., Vattulainen, I. and Jungwirth, P. Experimental determination and computational interpretation of biophysical properties of lipid bilayers enriched by cholesteryl hemisuccinate. Biochimica et Biophysica Acta (BBA) - Biomembranes 1848, 422–432 (2015). DOI: 10.1016/j.bbamem.2014.10.032