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cwalker7 authored Jul 15, 2022
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[![codecov](https://codecov.io/gh/shirtsgroup/cg_openmm/branch/master/graph/badge.svg)](https://codecov.io/gh/shirtsgroup/cg_openmm/branch/master)
[![Documentation Status](https://readthedocs.org/projects/cg-openmm/badge/?version=latest)](https://cg-openmm.readthedocs.io/en/latest/?badge=latest)

`CG_openmm` is a python package for setup and thermodynamic analysis of coarse-grained foldamer replica exchange molecular dynamics simulations run using OpenMM.
`cg_openmm` is a python package for setup and thermodynamic analysis of coarse-grained foldamer replica exchange molecular dynamics simulations run using OpenMM.

For further details refer to the web-based documentation:

https://cg-openmm.readthedocs.io/en/latest/

Cite:
> Walker, CC; Meek, GA; Fobe, TL; Shirts, MR. Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure. *J. Chem. Theory Comput.* 2021, 17 (10), 6018–6035. https://doi.org/10.1021/acs.jctc.1c00528
## Installation
To install `CG_openmm`, run `python setup.py install` in the base directory.
To install `cg_openmm`, run `python setup.py install` in the base directory.

To use structural analysis features, including native structure determination and calculation of bonded distributions, also install [analyze_foldamers](https://github.com/shirtsgroup/analyze_foldamers).

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