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ForceBalance
Systematic force field optimization.
v1.8.1
Mar 23, 2021

In the previous version, the newly merged Drude codes caused ForceBalance to crash when using the SMIRNOFF force field. This is now fixed. The Gromacs version has been pinned in the GitHub Actions CI (though most Gromacs tests are still skipped because there is no double precision builds as of now). molecule.py now uses importlib when available, in an ongoing effort to reduce the number of warnings when running tests.   

PLEASE CITE THESE PAPERS

Wang, L-P. et al, "Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15", J. Phys. Chem. B 121, 4023 (2017). (2017) View

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