_pteros_:

Pteros

Pteros [1] is a C++ library for molecular modeling. It is designed to simplify the development of custom programs and scripts for molecular modeling, analysis of molecular dynamics trajectories and implementing new simulation and analysis algorithms. Pteros provides facilities, which are routinely used in all molecular analysis programs, namely input/output of popular file formats, powerful and flexible atom selections, geometry transformations, RMSD fitting and alignment, etc. Pteros also contains powerful facilities for parsing command-line arguments in custom programs and for running several analysis tasks in parallel, utilizing the power of modern multi-core processors.

Pteros supports writing analysis programs in either C++ or Python programming languages.

Versions

• Pteros 2.0

[1]

Semen O. Yesylevskyy, “Pteros 2.0: Evolution of the fast parallel molecular analysis library for C++ and python”, Journal of Computational Chemistry, 2015, 36(19), 1480–1488, doi: 10.1002/jcc.23943. (https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.23943) Semen O. Yesylevskyy, “Pteros: Fast and easy to use open-source C++ library for molecular analysis”, Journal of Computational Chemistry, 2012, 33(19), 1632–1636. doi: 10.1002/jcc.22989. (https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.22989)