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Merge pull request #86 from chrisjonesBSU/fix-typos
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JOSS: Fix 2 spelling typos, and correct hoomd citaiton
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chrisjonesBSU authored Nov 13, 2023
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Expand Up @@ -30,13 +30,13 @@ date: 16 October 2023
bibliography: paper.bib
---
# Summary
`flowerMD` is a package for reproducibly performing multi-stage HOOMD-blue [@hoomd_2019]
`flowerMD` is a package for reproducibly performing multi-stage HOOMD-blue [@anderson2020hoomd]
simulation workflows. It enables the programmatic specification of tasks including
definition of molecular structures, forcefield definition and application and chaining
together simulation stages (e.g., shrinking, equilibration, simulating a sequence
of ensembles, tensile testing, etc.) through an extensible set of Python classes.
The modular design supports a library of workflows for organic
macrmolecular and polymer simulations. Tutorials are provided to demonstrate
macromolecular and polymer simulations. Tutorials are provided to demonstrate
package features and flexibility.


Expand All @@ -51,14 +51,14 @@ to be validated and extended.
Lowering the cognitive load of performing molecular simulations helps
computational researchers of all levels of expertise reason about the logic
of a simulation study. This is particularly important for researchers new to
the discipline becuase developing the tools needed to perform experiments often
the discipline because developing the tools needed to perform experiments often
involves: (a) gaining new software development skills and knowledge, and
(b) repeating work that others have already performed.


Recent advances in open-source tools have made the programmatic specification of
molecular simulation components easier than ever
[@hoomd_2019; @lammps_2022; @eastman2017openmm; @Klein2016mBuild; @gmso; @parmed;
[@anderson2020hoomd; @lammps_2022; @eastman2017openmm; @Klein2016mBuild; @gmso; @parmed;
@Santana-Bonilla_2023; @polyply_2022; @biosimspace_2019; @martin2018pyprism].
Individually, each of these tools lower the cognitive load of one aspect of an
overall workflow such as representing molecules, building initial structures,
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