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Dihedral scanner with wavefront propagation
Python Jupyter Notebook Shell
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yudongqiu Merge pull request #52 from hyejang/master
Implementation of "measure_dihedrals" function
Latest commit cfd59bb Jul 26, 2019
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devtools update cctools to be compatible with swig 4 Jun 16, 2019
docs refactor torsiondrive.tools plotting package, add unit tests May 10, 2019
examples add examples/README Jun 19, 2019
notebooks refactor torsiondrive.tools plotting package, add unit tests May 10, 2019
torsiondrive
.codecov.yml refactor torsiondrive.tools plotting package, add unit tests May 10, 2019
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MANIFEST.in fix typo in MANIFEST.in Sep 4, 2018
README.md
appveyor.yml small change to trigger ci Feb 15, 2019
setup.cfg rename crank to torsiondrive Aug 26, 2018
setup.py implement gradients in qdata output May 16, 2019
versioneer.py fit into cookiecutter template Mar 31, 2018

README.md

torsiondrive

Travis Build Status codecov Documentation Status

Dihedral scanner with wavefront propagation. Please see the Documentation for more information.

Funding Information

The development of this code has been supported in part by the following grants and awards:

NIH Grant R01 AI130684-02

ACS-PRF 58158-DNI6

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