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As part of our mission to support the Materials Genome Initiative (MGI), we are developing data repositories and tools that support Integrated Computational Materials Engineering (ICME) for soft materials such as polymers, colloids, gels, composites as well as pharmaceutical and various biological materials. In a hierarchical approach to materials modeling, Molecular Dynamics (MD) calculations are integral to calculating properties and phenomena at length scales ranging from Angstroms to tens of nanometers. A critical data need required to support an ICME based approach to Molecular Dynamics simulations for materials research are highly accurate, and widely available force field data. In this project we are developing and open and extensible smart force field repository for polymers and closely related organic soft materials based on UFF (Class I), Amber (Class Ia) and CFF (Class II) type molecular potentials which can be applied in a robust, automated, workflow fashion.
WebFF - A web hosted, extensible force field repository with integrated assignment engine.
The Web Force-Field (WebFF) repository consists of three main components: 1) a database, 2) a software engine, and 3) a web-client interface. The repository database supports a multi-table format, where each table is a distinct force field. This enables incorporation of existing force fields, while also enabling extensibility (insertion of new force fields) for the purpose of encouraging and supporting validated data sharing. The software engine provides “smart” functionality for the repository including: input of chemical structures; automated force field assignment; output to support MD calculations for open source software codes such as LAMMPS and GROMACS; and insertion of new force fields into the database. The function of the web-client interface is to provide access to the repository in a format enabling wide and open access.
Lead Organizational Unit:mml
Related Programs and Projects:
This project supports NIST's efforts in the Materials Genome Initiative