pytraj

Python API for cpptraj: a data analysis package for biomolecular simulation

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Project description

Features

support more than 80 types of data analyses (rmsd, radgyr, autoimage, pca, clustering,…)
read/write various file formats (.nc, .dcd, .trr, .pdb, .mol2, …)
fast (core codes were written in C++ and Cython)
support parallel calculation with trivial installation (openmp, multiprocessing, mpi, …)
interactive analysis with large trajectory data that does not fit to memory
many more: http://amber-md.github.io/pytraj/latest/index.html

Citation

If you would like to acknowledge our work, please cite both cpptraj and pytraj papers

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data. Daniel R. Roe and Thomas E. Cheatham, III Journal of Chemical Theory and Computation 2013 9 (7), 3084-3095 (http://pubs.acs.org/doi/abs/10.1021/ct400341p)

PYTRAJ: Interactive data analysis for molecular dynamics simulations. Hai Nguyen, Daniel R. Roe, Jason Swails, David A. Case. (2016)

Project details

These details have not been verified by PyPI

Project links

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Release history Release notifications | RSS feed

2.0.5

May 4, 2020

2.0.4

Mar 30, 2019

2.0.3

Apr 18, 2018

2.0.2

Jul 14, 2017

2.0.1

Jul 13, 2017

2.0.0

Mar 30, 2017

1.0.9

Aug 31, 2016

1.0.7

Jun 8, 2016

1.0.6

May 29, 2016

This version

1.0.3

Apr 5, 2016

1.0.2

Apr 5, 2016

1.0.1

Apr 4, 2016

1.0.0b0 pre-release

Apr 4, 2016

1.0.0-beta0 pre-release

Feb 13, 2016

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pytraj-1.0.3.tar.gz (29.2 MB view hashes)

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pytraj-1.0.3.1-cp35-cp35m-manylinux1_x86_64.whl (19.6 MB view hashes)

Uploaded Apr 5, 2016 CPython 3.5m

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pytraj-1.0.3.1-cp34-cp34m-manylinux1_x86_64.whl (17.6 MB view hashes)

Uploaded Apr 5, 2016 CPython 3.4m

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Uploaded Apr 5, 2016 CPython 2.7mu

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