pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data
|Title||pyPcazip: A PCA-based toolkit for compression and analysis of molecular simulation data|
|Publication Type||Journal Article|
|Year of Publication||2016|
|Authors||Shkurti, Ardita, Goni Ramon, Andrio Pau, Breitmoser Elena, Bethune Iain, Orozco Modesto, and Laughton Charles A.|
|Pagination||44 - 50|
|Keywords||Data analysis, molecular dynamics, Molecular simulation, Principal Component Analysis|
AbstractThe 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.