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

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


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Files for pytraj, version 1.0.3
Filename, size File type Python version Upload date Hashes
Filename, size pytraj-1.0.3.1-cp27-cp27mu-manylinux1_x86_64.whl (14.2 MB) File type Wheel Python version cp27 Upload date Hashes View
Filename, size pytraj-1.0.3.1-cp34-cp34m-macosx_10_5_x86_64.whl (5.7 MB) File type Wheel Python version cp34 Upload date Hashes View
Filename, size pytraj-1.0.3.1-cp34-cp34m-manylinux1_x86_64.whl (17.6 MB) File type Wheel Python version cp34 Upload date Hashes View
Filename, size pytraj-1.0.3.1-cp35-cp35m-macosx_10_5_x86_64.whl (5.6 MB) File type Wheel Python version cp35 Upload date Hashes View
Filename, size pytraj-1.0.3.1-cp35-cp35m-manylinux1_x86_64.whl (19.6 MB) File type Wheel Python version cp35 Upload date Hashes View
Filename, size pytraj-1.0.3.tar.gz (29.2 MB) File type Source Python version None Upload date Hashes View

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