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20231215175156 + + JOSS Admin + admin@theoj.org + + The Open Journal + + + + + Journal of Open Source Software + JOSS + 2475-9066 + + 10.21105/joss + https://joss.theoj.org + + + + + 12 + 2023 + + + 8 + + 92 + + + + FlowerMD: Flexible Library of Organic Workflows and +Extensible Recipes for Molecular Dynamics + + + + Marjan + Albooyeh + https://orcid.org/0009-0001-9565-3076 + + + Chris + Jones + https://orcid.org/0000-0002-6196-5274 + + + Rainier + Barrett + https://orcid.org/0000-0002-5728-9074 + + + Eric + Jankowski + https://orcid.org/0000-0002-3267-1410 + + + + 12 + 15 + 2023 + + + 5989 + + + 10.21105/joss.05989 + + + http://creativecommons.org/licenses/by/4.0/ + http://creativecommons.org/licenses/by/4.0/ + http://creativecommons.org/licenses/by/4.0/ + + + + Software archive + 10.5281/zenodo.10215501 + + + GitHub review issue + https://github.com/openjournals/joss-reviews/issues/5989 + + + + 10.21105/joss.05989 + https://joss.theoj.org/papers/10.21105/joss.05989 + + + https://joss.theoj.org/papers/10.21105/joss.05989.pdf + + + + + + RadonPy: Automated physical property +calculation using all-atom classical molecular dynamics simulations for +polymer informatics + Hayashi + npj Computational Materials + 1 + 8 + 10.1038/s41524-022-00906-4 + 2057-3960 + 2022 + Hayashi, Y., Shiomi, J., Morikawa, +J., & Yoshida, R. (2022). RadonPy: Automated physical property +calculation using all-atom classical molecular dynamics simulations for +polymer informatics. Npj Computational Materials, 8(1), 222. +https://doi.org/10.1038/s41524-022-00906-4 + + + Towards molecular simulations that are +transparent, reproducible, usable by others, and extensible +(TRUE) + Thompson + Molecular Physics + 9 + 118 + 10.1080/00268976.2020.1742938 + 0026-8976 + 2020 + Thompson, M. W., Gilmer, J. B., +Matsumoto, R. A., Quach, C. D., Shamaprasad, P., Yang, A. H., Iacovella, +C. R., McCabe, C., & Cummings, P. T. (2020). Towards molecular +simulations that are transparent, reproducible, usable by others, and +extensible (TRUE). Molecular Physics, 118(9), e1742938. +https://doi.org/10.1080/00268976.2020.1742938 + + + BioSimSpace: An interoperable python +framework for biomolecular simulation + Hedges + Journal of Open Source +Software + 43 + 4 + 10.21105/joss.01831 + 2475-9066 + 2019 + Hedges, L., Mey, A., Laughton, C., +Gervasio, F., Mulholland, A., Woods, C., & Michel, J. (2019). +BioSimSpace: An interoperable python framework for biomolecular +simulation. Journal of Open Source Software, 4(43), 1831. +https://doi.org/10.21105/joss.01831 + + + HOOMD-blue: A python package for +high-performance molecular dynamics and hard particle monte carlo +simulations + Anderson + Computational Materials +Science + 173 + 10.1016/j.commatsci.2019.109363 + 2020 + Anderson, J. A., Glaser, J., & +Glotzer, S. C. (2020). HOOMD-blue: A python package for high-performance +molecular dynamics and hard particle monte carlo simulations. +Computational Materials Science, 173, 109363. +https://doi.org/10.1016/j.commatsci.2019.109363 + + + Polyply; a python suite for facilitating +simulations of macromolecules and nanomaterials + Grünewald + Nature Communications + 1 + 13 + 10.1038/s41467-021-27627-4 + 2041-1723 + 2022 + Grünewald, F., Alessandri, R., Kroon, +P. C., Monticelli, L., Souza, P. C. T., & Marrink, S. J. (2022). +Polyply; a python suite for facilitating simulations of macromolecules +and nanomaterials. Nature Communications, 13(1), 68. +https://doi.org/10.1038/s41467-021-27627-4 + + + OpenMM 7: Rapid development of high +performance algorithms for molecular dynamics + Eastman + PLoS computational biology + 7 + 13 + 10.1371/journal.pcbi.1005659 + 2017 + Eastman, P., Swails, J., Chodera, J. +D., McGibbon, R. T., Zhao, Y., Beauchamp, K. A., Wang, L.-P., Simmonett, +A. C., Harrigan, M. P., Stern, C. D., & others. (2017). OpenMM 7: +Rapid development of high performance algorithms for molecular dynamics. +PLoS Computational Biology, 13(7), e1005659. +https://doi.org/10.1371/journal.pcbi.1005659 + + + Modular software for generating and modeling +diverse polymer databases + Santana-Bonilla + Journal of Chemical Information and +Modeling + 12 + 63 + 10.1021/acs.jcim.3c00081 + 1549-9596 + 2023 + Santana-Bonilla, A., López-Ríos De +Castro, R., Sun, P., Ziolek, R. M., & Lorenz, C. D. (2023). Modular +software for generating and modeling diverse polymer databases. Journal +of Chemical Information and Modeling, 63(12), 3761–3771. +https://doi.org/10.1021/acs.jcim.3c00081 + + + pyPRISM: A computational tool for +liquid-state theory calculations of macromolecular +materials + Martin + Macromolecules + 8 + 51 + 10.1021/acs.macromol.8b00011 + 2018 + Martin, T. B., Gartner III, T. E., +Jones, R. L., Snyder, C. R., & Jayaraman, A. (2018). pyPRISM: A +computational tool for liquid-state theory calculations of +macromolecular materials. Macromolecules, 51(8), 2906–2922. +https://doi.org/10.1021/acs.macromol.8b00011 + + + A hierarchical, component based approach to +screening properties of soft matter + Klein + Foundations of molecular modeling and +simulation: Select papers from FOMMS 2015 + 10.1007/978-981-10-1128-3_5 + 978-981-10-1128-3 + 2016 + Klein, C., Sallai, J., Jones, T. J., +Iacovella, C. R., McCabe, C., & Cummings, P. T. (2016). A +hierarchical, component based approach to screening properties of soft +matter. In R. Q. Snurr, C. S. Adjiman, & D. A. Kofke (Eds.), +Foundations of molecular modeling and simulation: Select papers from +FOMMS 2015 (pp. 79–92). Springer Singapore. +https://doi.org/10.1007/978-981-10-1128-3_5 + + + LAMMPS - a flexible simulation tool for +particle-based materials modeling at the atomic, meso, and continuum +scales + Thompson + Computer Physics +Communications + 271 + 10.1016/j.cpc.2021.108171 + 2022 + Thompson, A. P., Aktulga, H. M., +Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., In ’T +Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., Shan, R., +Stevens, M. J., Tranchida, J., Trott, C., & Plimpton, S. J. (2022). +LAMMPS - a flexible simulation tool for particle-based materials +modeling at the atomic, meso, and continuum scales. Computer Physics +Communications, 271, 108171. +https://doi.org/10.1016/j.cpc.2021.108171 + + + GMSO: General Molecular Simulation +Object + Thompson + 10.5281/zenodo.8370982 + 2023 + Thompson, M., Yang, A., Matsumoto, +R., Timalsina, U., Quach, C., CalCraven, Shamaprasad, P., Gilmer, J., +DeFever, R. S., Chris, J., Dice, B., Crawford, B., Iacovella, C., +Albooyeh, M., Smith, R., Bansal, A., Marin-Rimoldi, E., & zijiewu3. +(2023). GMSO: General Molecular Simulation Object (Version 0.11.2). +https://doi.org/10.5281/zenodo.8370982 + + + ParmED: Cross-program parameter and topology +file editor and molecular mechanical simulator engine + Swails + 2014 + Swails, J., Hernandez, C., Mobley, D. +L., Nguyen, H., Wang, L.-P., & Janowski, P. (2014). ParmED: +Cross-program parameter and topology file editor and molecular +mechanical simulator engine (Version 4.1.0). GitHub. +https://github.com/ParmEd/ParmEd + + + Molecular dynamics studies on the strength +and ductility of symmetric thermally welded joints + Aggarwal + Modelling and Simulation in Materials Science +and Engineering + 10.1088/1361-651X/ab6a44 + 0965-0393 + 2020 + Aggarwal, I., Paul, S., Sinha, N. K., +& Basu, S. (2020). Molecular dynamics studies on the strength and +ductility of symmetric thermally welded joints. Modelling and Simulation +in Materials Science and Engineering. +https://doi.org/10.1088/1361-651X/ab6a44 + + + Load-bearing entanglements in polymer +glasses + Bukowski + Science Advances + 38 + 7 + 10.1126/sciadv.abg9763 + 2375-2548 + 2021 + Bukowski, C., Zhang, T., Riggleman, +R. A., & Crosby, A. J. (2021). Load-bearing entanglements in polymer +glasses. Science Advances, 7(38), eabg9763. +https://doi.org/10.1126/sciadv.abg9763 + + + Wetting of crystalline polymer surfaces: A +molecular dynamics simulation + Fan + The Journal of Chemical +Physics + 20 + 103 + 10.1063/1.470016 + 0021-9606 + 1995 + Fan, C. F., & Caǧin, T. (1995). +Wetting of crystalline polymer surfaces: A molecular dynamics +simulation. The Journal of Chemical Physics, 103(20), 9053–9061. +https://doi.org/10.1063/1.470016 + + + Wetting simulations of high-performance +polymer resins on carbon surfaces as a function of temperature using +molecular dynamics + Bamane + Polymers + 13 + 13 + 10.3390/polym13132162 + 2073-4360 + 2021 + Bamane, S. S., Gaikwad, P. S., Radue, +M. S., Gowtham, S., & Odegard, G. M. (2021). Wetting simulations of +high-performance polymer resins on carbon surfaces as a function of +temperature using molecular dynamics. Polymers, 13(13), 2162. +https://doi.org/10.3390/polym13132162 + + + + + + From bd19a55f7c0a05c3f8d94a9b88757473581438ed Mon Sep 17 00:00:00 2001 From: The Open Journals editorial robot <89919391+editorialbot@users.noreply.github.com> Date: Fri, 15 Dec 2023 17:52:18 +0000 Subject: [PATCH 3/3] Creating 10.21105.joss.05989.jats --- joss.05989/10.21105.joss.05989.jats | 674 ++++++++++++++++++++++++++++ 1 file changed, 674 insertions(+) create mode 100644 joss.05989/10.21105.joss.05989.jats diff --git a/joss.05989/10.21105.joss.05989.jats b/joss.05989/10.21105.joss.05989.jats new file mode 100644 index 0000000000..ff507c065b --- /dev/null +++ b/joss.05989/10.21105.joss.05989.jats @@ -0,0 +1,674 @@ + + +

+ + + + +Journal of Open Source Software +JOSS + +2475-9066 + +Open Journals + + + +5989 +10.21105/joss.05989 + +FlowerMD: Flexible Library of Organic Workflows and +Extensible Recipes for Molecular Dynamics + + + +https://orcid.org/0009-0001-9565-3076 + +Albooyeh +Marjan + + + + +https://orcid.org/0000-0002-6196-5274 + +Jones +Chris + + + + +https://orcid.org/0000-0002-5728-9074 + +Barrett +Rainier + + + + +https://orcid.org/0000-0002-3267-1410 + +Jankowski +Eric + + +* + + + +Boise State University, Boise, ID, United States of +America + + + + +* E-mail: + + +16 +10 +2023 + +8 +92 +5989 + +Authors of papers retain copyright and release the +work under a Creative Commons Attribution 4.0 International License (CC +BY 4.0) +2022 +The article authors + +Authors of papers retain copyright and release the work under +a Creative Commons Attribution 4.0 International License (CC BY +4.0) + + + +molecular simulation +materials science +molecular dynamics +polymers +HOOMD-blue + + + + + + Summary +

flowerMD is a package for reproducibly + performing multi-stage HOOMD-blue + (Anderson + et al., 2020) 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 macromolecular and polymer simulations. Tutorials are provided + to demonstrate package features and flexibility.

+
+ + Statement of need +

High-level programmatic specifications of molecular simulation + workflows are needed for two reasons. First, they provide the + information necessary for a simulation study to be reproduced, and + second, they help lower the cognitive load associated with learning + and performing simulations in general. Reproducible simulations + benefit the research community by enabling studies 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 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 + (Anderson + et al., 2020; + Eastman + et al., 2017; + Grünewald + et al., 2022; + Hedges + et al., 2019; + Klein + et al., 2016; + Martin + et al., 2018; + Santana-Bonilla + et al., 2023; + Swails + et al., 2014; + A. + P. Thompson et al., 2022; + M. + Thompson et al., 2023). Individually, each of these tools lower + the cognitive load of one aspect of an overall workflow such as + representing molecules, building initial structures, parameterizing + and applying a forcefield, and running simulations. However, stitching + these pieces together to create a complete workflow presents a need + that we address in the present work.

+

The computational researcher who follows best practices for + accurate, accessible and reproducible results may create a + programmatic layer over these individual software packages + (i.e. wrapper) that serves to consolidate and automate a complete + workflow. However, these efforts often use a bespoke approach where + the entire workflow design is tailored toward the specific question or + project. Design choices might include the materials studied, the model + used (e.g. atomistic or coarse-grained), the source of the forcefield + in the model, and the simulation protocols followed. As a result, this + wrapper is likely unusable for the next project where one of the + aforementioned choices changes, and the process of designing a + workflow must begin again from scratch.

+

Software packages such as Radonpy + (Hayashi + et al., 2022) exist that provide an automated workflow for + building molecules and bulk structures to calculating physical + properties of polymers. However, these tools may not be suitable for + modeling complex experimental processes that extend beyond measuring + material properties, such as simulating fusion welding of polymer + interfaces + (Aggarwal + et al., 2020; + Bukowski + et al., 2021) and surface wetting + (Bamane + et al., 2021; + Fan + & Caǧin, 1995).

+

flowerMD is a Python package that + consolidates and automates end-to-end workflows for modeling such + engineering processes with a focus on organic molecules. We expand the + capabilities of MoSDeF + (M. + W. Thompson et al., 2020) and HOOMD-blue + (Anderson + et al., 2020), following TRUE principles of software design + (Transparent, Reproducible, Usable by others, and Extensible + (M. + W. Thompson et al., 2020)) with modular components that + facilitate building and running workflows for specific materials + science research applications, while reducing the cognitive load and + programming demands on the user’s part.

+
+ + Building Blocks +

flowerMD is extensible. Modular base classes + serve as building blocks that lay the foundation for constructing + workflow recipes designed for specific applications. The resultant + recipes are agnostic to choices such as chemistry, model resolution + (e.g. atomistic vs. coarse grained) and forcefield selection. This is + accomplished via three base classes:

+

• The Molecule class utilizes the mBuild + (Klein + et al., 2016) and GMSO + (M. + Thompson et al., 2023) packages to initialize chemical + structures from a variety of input formats. This class provides + methods for building polymers and copolymer structures, and supports a + straightforward coarse-graining process by leveraging SMARTS + matching.

+

• The System class serves as an intermediary + between molecular initialization and simulation setup. This class + builds the initial configuration and applies a chosen forcefield that + defines particle interactions.

+

• The Simulation class adds a layer on top + of the HOOMD-blue simulation object, adding additional methods and + features to simplify the process of starting and resuming a HOOMD-blue + simulation.

+

Additionally, flowerMD offers a library + pre-defined subclasses of these base classes including common + polymers, forcefields, and bulk system initialization algorithms.

+
+ + Recipes +

The modular design of flowerMD enables + version-controlled workflows to be created and shared. + flowerMD currently includes two complete + workflows: a polymer fusion welding recipe and a surface wetting + recipe. As an example, the polymer welding recipe uses the following + subclasses:flowerMD.modules.welding.SlabSimulation, + flowerMD.modules.welding.Interface, + flowerMD.modules.welding.WeldSimulation, and + flowerMD.library.simulations.Tensile.

+

Applying these routines in sequence defines a polymer welding + recipe:

+ + +

SlabSimulation creates one “slab” with + two flat surfaces of e.g. polyethylene.

+
+ +

Interface duplicates the resultant slab + and creates an “interface” system.

+
+ +

WeldSimulation simulates thermal welding + at this interface.

+
+ +

Tensile simulates a tensile test of the + resultant weld to create a stress/strain curve.

+
+
+

In this example, three different kinds of molecular dynamics + simulations are combined in sequence to enable the mechanical + properties of a welded joint to be computed. By combining independent + simulation steps and enabling any of them to be iterated over, a user + can build more complex workflows. For example, we could specify a + screening study by iterating over several weld temperatures, following + each weld simulation with a sequence of tensile simulations to + investigate how temperature and strain rate influence the debonding + pressure of a polymer weld. For an in-depth understanding of the + surface wetting workflow, interested readers can refer to the + flowerMD tutorials.

+

Each of the steps in a recipe takes the molecular system and + forcefield as arguments, enabling recipes that iterate over these + concepts as well. For example, a user can create a recipe that + generates welds of a set of polymer chemistries. Or, a user can create + a recipe that measures the agreements in structural predictions for a + set of forcefields.

+

flowerMD’s recipe focus allows researchers + to concisely and programmatically specify their desired simulation + logic. By offloading the cognitive load of workflow specification, + researchers can more easily ensure this logic is correct before + embarking on computationally expensive studies. We encourage + simulators of all levels of expertise to file issues requesting new + features and to submit pull requests to extend + flowerMD’s utility.

+
+ + Availability +

flowerMD is freely available under the GNU + General Public License (version 3) on + GitHub. + For installation instructions, and Python API documentation please + visit the + documentation. + For examples of how to use flowerMD, please + visit the + tutorials.

+
+ + Acknowledgements +

This research was partially supported by the National Aeronautics + and Space Administration (NASA) under the University Leadership + Initiative program; grant number 80NSSC20M0165. This material is based + upon work supported by the National Science Foundation under Grant + Numbers: 1653954, 1835593, and 2118217. No sponsor had any involvement + in the development of flowerMD.

+
+ + Conflict of Interest Statement +

The authors declare the absence of any conflicts of interest: No + author has any financial, personal, professional, or other + relationship that affect our objectivity toward this work.

+
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