POPC @ 310K, varying water-to-lipid ratio. Model by Maciejewski and Rog

Input parameter files and parts of the resulting trajectories for a POPC bilayer simulation with varying water-to-lipid ratios. The used ratios are 50, 25, 20, 15, 10, and 5. The force field is an extension to the OPLS-based force field by the same authors [1]. The same POPC force field has also been employed in [2].

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Files:

XX.tpr – XX waters per lipid; run input file for Gromacs versions 4.5.5 and above. 

XXWperL_YYns.xtc – The last YY ns of a 100 or 90 ns long simulation (50 ns discarded from the beginning). XX waters per lipid.

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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'

[1] 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

[2] 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