کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4978422 1452370 2016 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزار
پیش نمایش صفحه اول مقاله
pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data
چکیده انگلیسی
The biomolecular simulation community is currently in need of novel and optimised software tools that can analyse and process, in reasonable timescales, the large generated amounts of molecular simulation data. In light of this, we have developed and present here pyPcazip: a suite of software tools for compression and analysis of molecular dynamics (MD) simulation data. The software is compatible with trajectory file formats generated by most contemporary MD engines such as AMBER, CHARMM, GROMACS and NAMD, and is MPI parallelised to permit the efficient processing of very large datasets. pyPcazip is a Unix based open-source software (BSD licenced) written in Python.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: SoftwareX - Volume 5, 2016, Pages 44-50
نویسندگان
, , , , , , ,