LIPID17 POPC-POPG 80:20 MD simulation, Na+ counterions and 100mM CaCl2, 298K
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2019-10-23, 2019-10-23
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The last 250ns of a 400ns MD simulation trajectory with Amber lipid 17 force field. POPC-POPG 80:20, (350 POPC, 88 POPG), with Na+ counterions and 100mM CaCl2. The starting structure and lipid 17 parameters from here: https://zenodo.org/record/2585523#.Xbf0FC17FBx The starting structure was generated by removing appropriate number of POPG lipids to get 80:20 ratio. Dihedral types are corrected to type 9 as discussed here: https://github.com/NMRLipids/NMRlipidsIVPEandPG/issues/12.