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.
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
Version 1.8.0 major releaseNotes
Minor changes: Fix setup.py to raise an error when numpy and scipy cannot be imported.
Major Release version 1.7.0Notes
Python 3 compatibility. License changed to BSD 3-clause license. Tests pass on Travis. This version is the first Conda-installable version.
Version 1.3 Major ReleaseNotes
Many improvements; added three tutorial examples. Software is under active development so check back often!
Fitting of water enthalpy of vaporization. Distribution now comes with six test cases.
Many additions to the code, including: (1) Objective function for experimental density of water. (2) OpenMM interface for evaluating interactions in OpenMM, and reading / writing XML files. (3) Internal test case (006) which should run correctly without any external software. There is also an OpenMM interface for reading and writing XML files, and evaluating the interactions using OpenMM.
First release - code is documented, installers have been tested. There is one test case, more to come. Expect more updates to come very soon!
Old force matching code (ForTune) developed by Lee-Ping Wang and Jiahao Chen at MIT. It has some features not ported over to ForceBalance yet, for example the self consistent parameterization cycles.