diff --git a/README.md b/README.md index 2cbefb16a0aca280cc783fb6594b8bd183c0eb78..c680f89ba830a563821c5c76cf2c5983ddaad457 100644 --- a/README.md +++ b/README.md @@ -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: ```