DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
1.qeq.py and QeqGenerator.py were added;
2.some functions and variables in classical.py were extracted;
3.ethresh in pme was temporarily modified for memory consideration in qeq calculation.
1.qeq.py and QeqGenerator.py were added; 2.some functions and variables in classical.py were extracted; 3.ethresh in pme was temporarily modified for memory consideration in qeq calculation.