Abstract
Abstract An open‐source Pteros library for molecular modeling and analysis of molecular dynamics trajectories for C++ programming language is introduced. Pteros provides a number of routine analysis operations ranging from reading and writing trajectory files and geometry transformations to structural alignment and computation of nonbonded interaction energies. The library features asynchronous trajectory reading and parallel execution of several analysis routines, which greatly simplifies development of computationally intensive trajectory analysis algorithms. Pteros programming interface is very simple and intuitive while the source code is well documented and easily extendible. Pteros is available for free under open‐source Artistic License from http://sourceforge.net/projects/pteros/ . © 2012 Wiley Periodicals, Inc.
Keywords
Computer scienceAsynchronous communicationTrajectoryOpen sourceProgramming languageComputationSource codeInterface (matter)LicenseReading (process)Theoretical computer scienceParallel computingSoftwareOperating system
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Publication Info
- Year
- 2012
- Type
- article
- Volume
- 33
- Issue
- 19
- Pages
- 1632-1636
- Citations
- 45
- Access
- Closed
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Cite This
Semen Yesylevskyy
(2012).
Pteros: Fast and easy to use open‐source C++ library for molecular analysis.
Journal of Computational Chemistry
, 33
(19)
, 1632-1636.
https://doi.org/10.1002/jcc.22989
Identifiers
- DOI
- 10.1002/jcc.22989