prodyna is a versatile R package for the analysis of protein dynamics. It provides
- automatic project management (filesystem-based)
- high-level interfaces to high-performance C++/CUDA codes:
- Gromacs
- FastPCA (www.github.com/lettis/FastPCA)
- Clustering (www.github.com/lettis/Clustering)
- advanced plotting tailored for protein simulation data
Package reference: https://lettis.github.io/prodyna/