Implementation of the Octupole Support for ADMP

deepmodeling / DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

GNU Lesser General Public License v3.0

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Implementation of the Octupole Support for ADMP #169

Closed dingye18 closed 3 months ago

dingye18 commented 4 months ago

The current implementation is still a draft.

[x] Implementation of the octupole algorithm
[x] Testing on water/ala5 system and compared with MPID result.
[x] Unit test implementation for octupole ADMP.

dingye18 commented 3 months ago

test_on_quad_octu_mpid_dmff The above figure showed the difference between DMFF and MPID with quadruple/octupole implementation on varied systems. Made by Qiaozhu. @tanqz-jojo

tanqz-jojo commented 3 months ago

dmff-mpidplugin-octopole

tanqz-jojo commented 3 months ago

now, the energies of bulk water systems are identical between the MPIDPlugin and DMFF.