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minor fixes
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marjanalbooyeh committed Oct 9, 2023
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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) through an extensible set of Python classes.
of ensembles, tensile testing, etc.) through an extensible set of Python classes.
The modular design supports a library of complex workflows for organic
macrmolecular and polymer simulations. Tutorials are provided to demonstrate
package features and flexibility.
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The recipes are agnostic to choices such as chemistry, model resolution
(atomistic or coarse grained) or forcefields. This is accomplished by utilizing three base classes:

• Molecule utilizes the mBuild [@mbuild_2016] and GMSO [@gmso] packages to initialize chemical
`Molecule` class utilizes the mBuild [@mbuild_2016] and GMSO [@gmso] packages to initialize chemical
structures from a variety of input formats. This class provides methods
for building polymers and copolymer structures and supports straightforward
coarse-graining process.

• System class serves as an intermediary between molecular initialization
`System` class serves as an intermediary between molecular initialization
and simulation setup. This class builds the initial configuration and
generates the focefield that defines particle interactions.

• Simulation class adds a layer on top of the HOOMD-blue simulation object, which
`Simulation` class adds a layer on top of the HOOMD-blue simulation object, which
adds additional methods and features that simplifies the process of starting and
resuming a HOOMD-blue simulation.

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