Published August 2, 2017
| Version v1
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MD simulation trajectory of a POPC/POPS (4:1) bilayer with 1M KCl, Berger force field for lipids, Dang's for K+ and ffgmx for Cl-
Authors/Creators
- 1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 182 23 Prague, Czech Republic
Description
MD simulation trajectory of a POPC/POPS (4:1) bilayer with 1M KCl (102 POPC, 26 POPS, 4290 WAT, 106 K+, 80 Cl-). Additional K+ cations added to neutralize the negative charge of POPS. Berger force field for lipids, Dang's for K+ (), ffgmx for Cl- are employed. Gromacs 4.0.7, T=310K, 200 ns trajectories were calculated with the last 50 ns stored here).K+ nonbonding parameters (from Dang's JPC B 1999, 103, 8195 based on Vacha et al. Biophys. J 2009, 96, 4493.):
sig=0.3048655 eps=0.418400
Used in:
P. Jurkiewicz, L. Cwiklik, A. Vojtiskova, P. Jungwirth, M. Hof, Structure, Dynamics, and Hydration of POPC/POPS Bilayers Suspended in NaCl, KCl, and CsCl
BBA Biomembranes 2012, 1818, 609-616.
DOI: 10.1016/j.bbamem.2011.11.033
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Additional details
References
- P. Jurkiewicz, L. Cwiklik, A. Vojtiskova, P. Jungwirth, M. Hof, Structure, Dynamics, and Hydration of POPC/POPS Bilayers Suspended in NaCl, KCl, and CsCl BBA Biomembranes 2012, 1818, 609-616. DOI: 10.1016/j.bbamem.2011.11.033