Published May 5, 2021
| Version v3
Dataset
Open
Pure POPC membrane simulations with 1000 mM CaCl2 with the CHARMM-Drude force field (OpenMM)
Description
400 ns MD simulation of pure POPC membrane using Charmm-Drude polarizable force field. The system contains 128 POPC lipids, 114 CaCl2, and 6400 SWM4 water molecules.
Before running the Drude simulation, the system has been equilibriated using Charmm36 force field for 200 ns. The last frame of that simulation was used to generate Drude polarizable model. The first 100 ns of the Drude simulation has been discarded from this dataset. Total simulation time is 500 ns, included data is 400 ns.
wrapped.dcd has a frame saving frequency of 100 ps.
Files
state.xml
Files
(2.8 GB)
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md5:107c34b017f5b1c0f18be5baf073a87a
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md5:c0ae5ca3c49d23255eb391a8a7c397b8
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9.4 MB | Preview Download |
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md5:a10cfe5413f8e896d860cc02fc358b31
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4.4 MB | Download |
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md5:448909bb66cb3f0b17b33048462eaddf
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13.6 MB | Download |
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md5:dd94d501ea72a6b6b90fdf759a58c735
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1.9 kB | Download |
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md5:aa8ed754350418b5742c678d67aa8e26
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2.8 GB | Download |