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Verified Commit 14d5d9ab authored by James Graham's avatar James Graham
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Merge remote-tracking branch 'origin/master' into dev

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......@@ -16,9 +16,22 @@ For instance, a pre-equilibrated atomistic membrane may be used to create starti
PyCGTOOL makes it easy to test multiple variations in mapping and bond topology by making simple changes to the config files.
If you find this useful, please cite as:
```
Graham, J. (2017). PyCGTOOL, https://doi.org/10.5281/zenodo.598143
If you find PyCGTOOL useful, please cite our JCIM paper (https://doi.org/10.1021/acs.jcim.7b00096) and the code itself (https://doi.org/10.5281/zenodo.598143).
```bibtex
@article{Graham2017,
author = {James A. Graham and Jonathan W. Essex and Syma Khalid},
doi = {10.1021/acs.jcim.7b00096},
issn = {1549-9596},
issue = {4},
journal = {Journal of Chemical Information and Modeling},
month = {4},
pages = {650-656},
title = {PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics Models from Atomistic Trajectories},
volume = {57},
url = {https://pubs.acs.org/doi/10.1021/acs.jcim.7b00096},
year = {2017},
}
```
## Install
......@@ -44,7 +57,7 @@ Example files are present in the [test/data](https://github.com/jag1g13/pycgtool
The format of these files is described in the [full documentation](https://pycgtool.readthedocs.io/en/master/index.html).
For more information, see [the tutorial](https://pycgtool.readthedocs.io/en/master/tutorial.html).
It is important to perform validation of any new parameter set; a brief example is present at the end of the tutorial.
It is important to perform validation of any new parameter set - a brief example is present at the end of the tutorial.
For a full list of options, see the [documentation](https://pycgtool.readthedocs.io/en/master/index.html) or use:
```
......
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