Molecular Modeling and Molecular Dynamics Simulation of a Packed and Intact Bacterial Microcompartment

Input structures for a manuscript, along with selected output data and structures. This directory structure contains a cut-down copy of the directories used to generate the simulation data and the analysis. In order to make this fit into the 50GB Zenodo limit, it was constructed with the following tar command: tar -zcvf bmc-packed.tar.gz --exclude="*BAK" --exclude="*#" --exclude="*log" --exclude="*xsc" --exclude="*.xst" --exclude="*coor" --exclude="*vel" --exclude="*[0-9].out" --exclude="*old" --exclude="*dcd" --exclude="*tmp" --exclude="*ppm" --exclude="*png" --exclude="*pdf" --exclude="*catchy*" --exclude="*svg" --exclude="*gexf" --exclude="*restart*" --exclude="*history" --exclude="core.*" --exclude="FFTW_NAMD*" --exclude="*avi" --exclude="*mp4" --exclude="alltraj.js" --exclude="wholetrajsurface" --exclude="*recentered*.js*" BMC-PACKED-SHELL The data is split into two directories initially "build" and "Simulations" "build" directory is the part where initial system for a packed bmc. "Simulations" directory has the different namd files for running simulation, and a sub folder of "Analysis" contains script for analysis of the simulation trajectory.