Cyberloop for Accelerated Bionanomaterials Design (NSF OAC 1931587)

This collaborative project aims at building a sustainable computational infrastructure for all-atom simulations of compounds and multiphase materials across the periodic table in high accuracy up to the 1000 nm scale.



From 2019 to-date, we doubled the coverage of IFF to include further metals, oxides, 2D and other materials. Most IFF developments since 2005 using 12-6 LJ potential options have been incorporated into the new CHARMM-GUI Nanomaterials Modeler, see nanomaterial modeler (after required user registration). The Nanomaterials Modeler is a unique resource to generate inputs for a variety of nanostructures in different input formats, ready to use with CHARMM, NAMD, GROMACS, OpenMM, and LAMMPS. OpenKIM now includes the first simulator models for bonded force fields (such as IFF and CHARMM) and is being extended to incorporate new validation protocols for force fields at room temperature, and include key properties such as surface/cleavage energies and hydration energies.


The understanding of the dynamical evolution of biological and materials systems from the atomic scale to the microscale is essential for groundbreaking advances in the health sciences, materials sciences, energy conversion, sustainability, and overall quality of life. Molecular simulations using sophisticated force fields and complex configuration databases play an increasing role in such efforts by addressing the limitations of experiments in probing phenomena over very small time and length scales. However, such simulations require a very high level of expertise to do correctly due to the complexity of the systems being studied and the simulation tools being used. This is particularly true for models systems containing both inorganic and biological materials at nanometer scales, so called “bionanomaterial systems.” This project will assist researchers to correctly and rapidly set up complex bionanomaterial simulations, carry out the simulations with high accuracy, and assess uncertainties in the results by developing the “Cyberloop” computational infrastructure. Cyberloop will dramatically reduce the time and errors involved in performing state-of-the-art bionanomaterial simulations and help to educate the next generation of researchers in this important field.

Cyberloop integrates three existing successful platforms for soft matter and solid state simulations (IFF, OpenKIM, and CHARMM-GUI) into a single unified framework. These systems will work together to enable users to set up complex bionanomaterial configurations, select reliable validated force fields, generate input scripts for popular simulation platforms, and assess the uncertainty in the results. The integration of these tools requires a host of technological and scientific innovations including: automated charge assignment protocols and file conversions, expansion of the Interface force field (IFF) to new systems, generation of new surface models, extension of the Open Knowledgebase of Interatomic Models (OpenKIM) to bonded force fields, development of machine learning based force field selection and uncertainty tools, and development of new Nanomaterial Builder and Bionano Builder modules in CHARMM-GUI. Cyberloop fulfils a critical need in the user community to discover and engineer new multi-component bionanomaterials to create the next generation of therapeutics, materials for energy conversion, and ultrastrong composites. The project will facilitate the training of graduate students, undergraduate students, and postdoctoral scholars, including underrepresented and minority students, at the participating institutions to prepare an interdisciplinary scientific workforce with significant experience in cyber-enabled technology. Online educational materials and tutorials will help increase participation in bionanomaterial research across academia and government.



Open Knowledgebase of Interatomic Models (OpenKIM)

OpenKIM is a cyberinfrastructure for improving the reliability of molecular and multiscale simulations of materials. It includes a repository of interatomic potentials that are exhaustively tested, tools to help select among existing potentials and develop new ones, and standard integration methods for using potentials in major simulation codes. Visit the OpenKIM Website.

We are grateful for support from the National Science Foundation (OAC 1931587).