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CITATION.cff
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# This CITATION.cff file was generated with cffinit.
# Visit https://bit.ly/cffinit to generate yours today!
cff-version: 1.0.0
title: >-
MoSDeF-GOMC: Python software for the
creation of scientific workflows for the Monte
Carlo simulation engine GOMC."
message: "Please cite this software using these metadata and the preferred citation."
type: software
authors:
- given-names: "Brad"
family-names: Crawford
affiliation: "Wayne State University"
orcid: 'https://orcid.org/0000-0003-0638-7333'
- given-names: Umesh
family-names: Timalsina
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-5430-3993'
- given-names: "Co D."
family-names: Quach
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-1255-4161'
- given-names: "Nicholas"
family-names: Craven
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-4607-4377'
- given-names: "Justin B."
family-names: Gilmer
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-6915-5591'
- given-names: "Clare"
family-names: McCabe
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-8552-9135'
- given-names: "Peter T."
family-names: Cummings
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-9766-2216'
- given-names: "Jeffrey"
family-names: Potoff
affiliation: "Wayne State University"
orcid: 'https://orcid.org/0000-0002-4421-8787'
repository-code: 'https://github.com/GOMC-WSU'
url: 'https://github.com/GOMC-WSU'
repository: 'https://github.com/GOMC-WSU/MoSDeF-GOMC'
repository-artifact: 'https://github.com/GOMC-WSU/MoSDeF-GOMC/releases'
abstract: >-
MoSDeF-GOMC: Python software for the
creation of scientific workflows for the Monte
Carlo simulation engine GOMC
MoSDeF-GOMC is designed to produce all the required files to run a Monte Carlo simulation, with only tens of lines of Python code. Alternately, this software's output can also build the starting files for a single residue molecules via NAMD and and the py-MCMD codes.
keywords:
- Python
- Reproducibility
- "Molecular Simulation"
- "Monte Carlo"
- GOMC
- "computational chemistry"
- chemistry
- 'TRUE'
- mosdef
license: "MIT"
preferred-citation:
type: "article"
authors:
- given-names: "Brad"
family-names: Crawford
affiliation: "Wayne State University"
- given-names: Umesh
family-names: Timalsina
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-5430-3993'
- given-names: "Co D."
family-names: Quach
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-1255-4161'
- given-names: "Nicholas"
family-names: Craven
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-4607-4377'
- given-names: "Justin B."
family-names: Gilmer
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-6915-5591'
- given-names: "Peter T."
family-names: Cummings
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-9766-2216'
- given-names: "Peter T."
family-names: Cummings
affiliation: "Vanderbilt University"
orcid: 'https://orcid.org/0000-0002-9766-2216'
- given-names: "Jeffrey"
family-names: Potoff
affiliation: "Wayne State University"
orcid: 'https://orcid.org/0000-0002-4421-8787'
title: "MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC"
year: "TBD"
doi: "TBD"