POPC lipid membrane, 303K, Charmm36 force field, simulation files and 200 ns trajectory for openMM simulation engine v7

POPC lipid membrane, 303K, Charmm36 force field, simulation files and 200 ns trajectory for for openMM simulation engine v7

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, 128 POPC molecules, 5120 tip3p waters, 200ns trajectory (preceded with equilibration).

Note that the provided trajectories are in Gromacs XTC format, whereas NAMD DCD format was generated by openMM. This required trajectory conversion using Gromacs package (v5.1.2) with binary topology file from https://doi.org/10.5281/zenodo.153944 

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