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Update qeq module

Open gust-07 opened this issue 1 year ago • 0 comments

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

gust-07 avatar Sep 05 '24 09:09 gust-07