CITATION.cff

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cff-version: 1.2.0
title: >-
  "mBuild: A hierarchical, component based molecule builder."
message: "Please cite this software using these metadata and the preferred citation."
type: software
authors:
  - given-names: Christoph
    family-names: Klein
    affiliation: "Vanderbilt University"
  - given-names: "Andrew Z."
    family-names: Summers
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0001-8477-3059'
  - given-names: "Matthew W."
    family-names: Thompson
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-1460-3983'
  - given-names: "Justin B."
    family-names: Gilmer
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-6915-5591'
  - given-names: "Co D."
    family-names: Quach
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-1255-4161'
  - given-names: Umesh
    family-names: Timalsina
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0002-5430-3993'
  - given-names: Peter
    family-names: Volgyesi
    orcid: 'https://orcid.org/0000-0002-7478-4317'
    affiliation: "Vanderbilt University"
  - given-names: Janos
    family-names: Sallai
    affiliation: "Vanderbilt University"
  - given-names: "Chris R."
    family-names: Iacovella
    affiliation: "Vanderbilt University"
    orcid: 'https://orcid.org/0000-0003-0557-0427'
  - given-names: "Clare M."
    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'
repository-code: 'https://github.com/mosdef-hub/mbuild'
url: 'https://mbuild.mosdef.org'
repository: 'https://github.com/mosdef-hub/mbuild'
repository-artifact: 'https://github.com/mosdef-hub/mbuild/releases'
abstract: >-
  With just a few lines of mBuild code, you can
  assemble reusable components into complex molecular
  systems for molecular simulations.

      mBuild is designed to minimize or even eliminate the need to explicitly translate and orient components when building systems: you simply tell it to connect two pieces!

      mBuild keeps track of the system’s topology so you don’t have to worry about manually defining bonds when constructing chemically bonded structures from smaller components.
keywords:
  - Python
  - Reproducibility
  - "Molecular Simulation"
  - "computational chemistry"
  - chemistry
  - 'TRUE'
  - mosdef
license: "MIT"
preferred-citation:
  type: "article"
  authors:
    - given-names: Christoph
      family-names: Klein
      affiliation: "Vanderbilt University"
    - given-names: Janos
      family-names: Sallai
      affiliation: "Vanderbilt University"
    - given-names: "Trevor J."
      family-names: Jones
      affiliation: "Vanderbilt University"
    - given-names: "Chris R."
      family-names: Iacovella
      affiliation: "Vanderbilt University"
      orcid: 'https://orcid.org/0000-0003-0557-0427'
    - 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'
  title: "A Hierarchical, Component Based Approach to Screening Properties of Soft Matter"
  year: "2016"
  doi: "10.1007/978-981-10-1128-3_5"