title: POPC @ 310K, varying amounts of NaCl. Model by Maciejewski and Rog
author: Javanainen, Matti
description: Input parameter files and parts of the resulting trajectories for a POPC bilayer simulation with varying amounts of NaCl. The systems contain 100, 200, 300 or 400mM NaCl. The force field is an extension to the OPLS-based force field by the same authors [1]. The data for the salt-free system is available at http://dx.doi.org/10.5281/zenodo.13498 –––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––– Files: XXmM_50ns_100ps.xtc – XX mM NaCl; The last 50 ns of a 90 ns long simulation (40 ns discarded from the beginning). Data saved every 100 ps. XX.tpr – XX mM NaCl. The run input file for Gromacs versions 4.5 and above.  –––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––––– 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