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Open Force Field 3.0.0 Alpha Force Field Benchmarks

Year: 2025
Type: article
Abstract: Summary of benchmarking results on protein structure for the Open Force Field 3.0.0 alpha force field. This is a recording of the Open Force Field Initiative Protein Force Field Meeting on October 16, 2025. The force field "openff_no-water-3.0.0-alpha0.offxml" is called "Null-4-mer-AAQAA3" in this presentation and is colored orange throughout. QM parameter fits made use of code from https://github.com/openforcefield/protein-param-fit. NMR parameter fits made use of code from https://github.com/openforcefield/protein-nmr-fit. Benchmarks of protein structure made use of code from https://github.com/openforcefield/proteinbenchmark.
DOI: 10.5281/zenodo.17401376
Authors: Cavender, Chapin E., Alibay, Irfan, Behara, Pavan K., Clark, Jennifer A., Friedman, Anika, Hoeflich, Julianne, Horton, Joshua T., Mitchell, Joshua, Smith, Louis G., Thompson, Matthew W., Wagner, Jeffrey, Wang, Lily, Chodera, John, Cole, Daniel, Grossfield, Alan, Mobley, David, Shirts, Michael, Gilson, Michael K.
Institutions: University of California San Diego, Open Molecular Software Foundation, University of California, Irvine, University of Colorado Boulder, University of Pennsylvania, Memorial Sloan Kettering Cancer Center, Newcastle University, University of Rochester Medicine
Language: English
Open Access status: green
OpenAlex ID: W7092470449
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