DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
1.Matrix inversion method and projected gradient method were added to calculate the equilibrium charges，and step stride was added to control method
2.units of Chi and J parameters were unified.
3.qeq test case was also uptated.
The following files were modified:
dmff/admp/qeq.py
dmff/generators/qeq.py
tests/data/qeq.xml
tests/data/qeq2.xml
tests/test_admp/test_qeq.py
doc/user_guide/4.3ADMPQeqForce.md
1.Matrix inversion method and projected gradient method were added to calculate the equilibrium charges，and step stride was added to control method 2.units of Chi and J parameters were unified. 3.qeq test case was also uptated.
The following files were modified: dmff/admp/qeq.py dmff/generators/qeq.py tests/data/qeq.xml tests/data/qeq2.xml tests/test_admp/test_qeq.py doc/user_guide/4.3ADMPQeqForce.md