A repository of python scripts to explore, analyze, visualize and interpret data from molecular dynamics trajectories. One can use these scripts as set of examples targeted towards (biological) system-specific implementation of mdtraj or geomm. These scripts provide matplotlib or sns based visualization of time-series or probability-based observable, which can lead to physical understanding of the MD simulations. In other words, the objective of this repo is to smoothen the journey of a aspiring computational chemist from the MD simulation level to interpretation level utilizing the power of analysis tools such as mdtraj or geomm.
- The scripts are heavily dependent upon mdtraj, geomm, matplotlib, numpy and pickle libraries of python.
- The scripts generally contain some system-specific parameter which are commented.