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

Javanainen, Matti; Tynkkynen, Joona


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{
  "DOI": "10.5281/zenodo.14976", 
  "abstract": "<p>Input parameter files and parts of the resulting trajectories&nbsp;for a POPC bilayer simulation with varying amounts of NaCl. The systems contain 100, 200, 300 or 400mM NaCl.&nbsp;The force field is an extension to the OPLS-based force field by the same authors&nbsp;[1]. The data for the salt-free system is available at&nbsp;http://dx.doi.org/10.5281/zenodo.13498</p>\n\n<p>&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;</p>\n\n<p>Files:</p>\n\n<p>XXmM_50ns_100ps.xtc &ndash; XX mM&nbsp;NaCl;&nbsp;The last 50 ns of a 90 ns long simulation (40 ns discarded from the beginning). Data saved every 100 ps.</p>\n\n<p>XX.tpr &ndash; XX mM NaCl. The run input file for Gromacs versions 4.5&nbsp;and above.&nbsp;</p>\n\n<p>&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;&ndash;</p>\n\n<p>This data is used in the project &quot;Matching lipid force fields with NMR data&quot;, see:&nbsp;http://nmrlipids.blogspot.fi and referred to in the blog as &#39;MacRog&#39;</p>\n\n<p>[1] Maciejewski, A., Pasenkiewicz-Gierula, M., Cramariuc, O., Vattulainen, I., and Rog, T.&nbsp;<strong>Refined OPLS All-Atom Force Field for Saturated Phosphatidylcholine Bilayers at Full Hydration.</strong>&nbsp;The Journal of Physical Chemistry B&nbsp;<strong>118</strong>, 4571&ndash;4581 (2014). DOI:&nbsp;10.1021/jp5016627</p>", 
  "author": [
    {
      "family": "Javanainen", 
      "given": "Matti"
    }, 
    {
      "family": "Tynkkynen", 
      "given": "Joona"
    }
  ], 
  "id": "14976", 
  "issued": {
    "date-parts": [
      [
        2015, 
        2, 
        10
      ]
    ]
  }, 
  "publisher": "Zenodo", 
  "title": "POPC @ 310K, varying amounts of NaCl. Model by Maciejewski and Rog", 
  "type": "dataset"
}
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