| Literature DB >> 22539341 |
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/.Entities:
Mesh:
Year: 2012 PMID: 22539341 DOI: 10.1002/jcc.22989
Source DB: PubMed Journal: J Comput Chem ISSN: 0192-8651 Impact factor: 3.376