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MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 2

Name: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 2
Creator: Milla Lindström
Keywords: 6. Clean water

Research datakeyboard_double_arrow_right Dataset 11 Mar 2022Publisher:Zenodo

Authors: Milla Lindström;

doi: 10.5281/zenodo.6347981 , 10.5281/zenodo.6347982

MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 2

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Abstract

MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 2 (500-1000ns) Dataset contains trajectories (_trj) for the last 500ns of the 1000ns trajectory, topology (-out.cms) and other files. For the ease of the upload, trajectory files (_trj) are divided to 100ns pieces and tarred (named desmond_md_cacl100_x-xns.tar.gz) System: POPC bilayer in water Number of lipids: 200 (100/leaflet) Number of waters: 8880 Salt: CaCl2 Concentration: 100 mM Number of cations: 16 Simulation time: 1000 ns (in this dataset 500-1000ns) Simulation engine: Desmond 2019-4 Temperature: 300 K Related dataset: MD simulation of POPC bilayer with OPLS3e force field, 100 mM CaCl2 part 1

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13 Research products, page 1 of 2

MD simulation of POPC bilayer with OPLS3e force field, 1000 mM NaCl part 2
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