Pteros: fast and easy to use open-source C++ library for molecular analysis.

Area of Science:

• Computational chemistry
• Molecular dynamics simulations
• Bioinformatics

Background:

• Molecular dynamics (MD) simulations generate large trajectory datasets.
• Analyzing these trajectories is computationally intensive and requires specialized tools.
• Existing libraries may lack flexibility or ease of use for complex analyses.

Purpose of the Study:

• Introduce Pteros, an open-source library for C++.
• Provide efficient tools for molecular modeling and MD trajectory analysis.
• Simplify the development of computationally demanding analysis algorithms.

Main Methods:

• Developed as an open-source C++ library.
• Includes routines for trajectory file I/O, geometry transformations, structural alignment, and energy calculations.
• Features asynchronous trajectory reading and parallel execution for performance.

Main Results:

• Pteros offers a simple and intuitive programming interface.
• The library is well-documented and extensible.
• Enables efficient analysis of molecular dynamics trajectories.

Conclusions:

• Pteros facilitates advanced molecular modeling and analysis.
• Its open-source nature and performance optimizations lower barriers for researchers.
• Provides a valuable, free resource for the scientific community.