Published October 26, 2016
| Version v1
Dataset
Open
POPC/Cholesterol (50:50) lipid membrane, 303K, Charmm36 force field from charmm-gui, simulation files and 100 ns trajectory for openMM simulation engine v7
Description
The starting structure was obtained from CHARMM-GUI Membrane Builder v1.7 (http://www.charmm-gui.org/) online tool. [1]
All runs were performed with openMM simulation engine v7 and CHARMM36 additive force field parameters obtained from CHARMM-GUI input files [1]. Conditions: T=303, 80 POPC and 80 Cholesterol molecules, 7200 tip3p waters, 100ns trajectory (preceded with equilibration)
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
[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
Files
Files
(4.6 GB)
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md5:4824f23dfed181c92b03de665640df63
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4.6 GB | Download |