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Implementation of the Octupole Support for ADMP #169

Merged
merged 19 commits into from
Apr 7, 2024
Merged

Implementation of the Octupole Support for ADMP #169

merged 19 commits into from
Apr 7, 2024

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dingye18
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@dingye18 dingye18 commented Mar 7, 2024 •
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The current implementation is still a draft.

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

@dingye18 dingye18 marked this pull request as draft March 7, 2024 04:12
@dingye18 dingye18 marked this pull request as ready for review March 7, 2024 10:17
@dingye18 dingye18 marked this pull request as draft March 7, 2024 12:06
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dingye18 commented Mar 21, 2024 •
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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

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dmff-mpidplugin-octopole

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

@dingye18 dingye18 marked this pull request as ready for review April 3, 2024 09:15
@KuangYu KuangYu merged commit 8c4c767 into deepmodeling:devel Apr 7, 2024
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@KuangYu KuangYu KuangYu approved these changes

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@dingye18 @tanqz-jojo @KuangYu @dingzhaohan