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

Type Dataset Javanainen, Matti, Tynkkynen, Joona (2015): POPC @ 310K, varying amounts of NaCl. Model by Maciejewski and Rog. Zenodo. Dataset. https://zenodo.org/record/14976

Authors: Javanainen, Matti (TUT) ; Tynkkynen, Joona (TUT) ;

Links

• Item record in Zenodo
• Digital object URL

Summary

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

More information

• DOI: 10.5281/zenodo.14976

Dates

• Publication date: 2015
• Issued: February 10, 2015

Rights

• https://creativecommons.org/publicdomain/zero/1.0/legalcode Creative Commons Zero v1.0 Universal
• info:eu-repo/semantics/openAccess Open Access

Format

electronic resource

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