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POPC @ 310K, varying amounts of NaCl. Model by Maciejewski and Rog

Javanainen, Matti; Tynkkynen, Joona


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  <dc:creator>Javanainen, Matti</dc:creator>
  <dc:creator>Tynkkynen, Joona</dc:creator>
  <dc:date>2015-02-10</dc:date>
  <dc: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

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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. 

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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</dc:description>
  <dc:identifier>https://zenodo.org/record/14976</dc:identifier>
  <dc:identifier>10.5281/zenodo.14976</dc:identifier>
  <dc:identifier>oai:zenodo.org:14976</dc:identifier>
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  <dc:title>POPC @ 310K, varying amounts of NaCl. Model by Maciejewski and Rog</dc:title>
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  <dc:type>dataset</dc:type>
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