Popc/Cholesterol (50:50) Lipid Membrane, 303K, Charmm36 Force Field, Simulation Files And 100 Ns Trajectory For Openmm Simulation Engine V7

All runs were performed with openMM simulation engine v7 and CHARMM36 additive force field parameters obtained from MacKerell lab website (http://mackerell.umaryland.edu/charmm_ff.shtml). Conditions: T=303, 80 POPC and 80 Cholesterol molecules, 7200 tip3p waters, 100ns trajectory (preceded with equilibration). Gromacs format parameters were used. Heavy Hydrogen atoms (4amu) and 4 fs time step used in this simulation. These data were originally obtained for the nmrlipids.blospot.fi project. Find more details at nmrlipids.blospot.fi and https://github.com/NMRLipids/nmrlipids.blogspot.fi The starting structure was obtained from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/) online tool. [1] [1] CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field, J. Lee et al., JCTC, DOI: 10.1021/acs.jctc.5b00935

Keywords

POPC, Cholesterol, DOP, charmm36, POPC, Cholesterol, membrane, DOP

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