Python API for cpptraj: a data analysis package for biomolecular simulation
Project description
Features
support more than 80 types of data analyses (rmsd, radgyr, autoimage, pca, clustering,…)
read/write various file formats (.nc, .dcd, .trr, .pdb, .mol2, …)
fast (core codes were written in C++ and Cython)
support parallel calculation with trivial installation (openmp, multiprocessing, mpi, …)
interactive analysis with large trajectory data that does not fit to memory
many more: http://amber-md.github.io/pytraj/latest/index.html
Citation
If you would like to acknowledge our work, please cite both cpptraj and pytraj papers
PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data. Daniel R. Roe and Thomas E. Cheatham, III Journal of Chemical Theory and Computation 2013 9 (7), 3084-3095 (http://pubs.acs.org/doi/abs/10.1021/ct400341p)
PYTRAJ: Interactive data analysis for molecular dynamics simulations. Hai Nguyen, Daniel R. Roe, Jason Swails, David A. Case. (2016)
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