(710h) COMSOFT Workbench: Tools for Efficient Coarse-Grained Modeling of Soft Materials
AIChE Annual Meeting
Thursday, November 1, 2018 - 5:10pm to 5:25pm
In this seminar, we describe recent progress on âCOMSOFT Workbench1â a NIST Materials Genome project to provide algorithms, tools and data to better support coarse-grained modeling of soft materials. The Workbench application is built on top of the OpenChemisty2 project. In the Workbench project, we add several new features aimed at simplifying the task of multiscale modeling. The first is a Python scripting library, COMSOFT.py, which supports a multiscale description of materials in which atomic and coarse-grained descriptions are integrated in a single hierarchical data structure. Using this, we build scripts for automating complex tasks and then link these into the application through the GUI. The primary focus of the work is the development of algorithms for automating the parametrization of coarse-grained force-fields using progressive methods. Two algorithms will be supported in the initial release, Iterative Boltzmann Inversion (IBI) and the recently developed temperature transferable algorithm based on energy renormalization3. The final element of the application is that of reference data. The NIST Materials Data Curation System (MDCS)4 is integrated into the environment to support ontology based database descriptions enabling integrated data curation and the progressive building of material reference libraries.
- COMSOFT Workbench on GitHub, https://github.com/usnistgov/COMSOFT-Workbench
- OpenChemisty on GitHub, https://github.com/OpenChemistry
- Xia et al., J. Phys. Chem. B, 2018, 122 (6), pp 2040â2045, DOI: 10.1021/acs.jpcb.8b00321
- Materials Data Curation System (MDCS) on GitHub, https://github.com/usnistgov/MDCS
* Official contribution of the National Institute of Standards and Technology; not subject to copyright in the United States.