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Adds Amber AM1CCC Forcefield #69

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Merged
badisa merged 7 commits into from
Jan 25, 2026
Merged

Adds Amber AM1CCC Forcefield #69

badisa merged 7 commits into from
Jan 25, 2026

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@badisa badisa commented Jan 23, 2026 •
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  • Use Amber AM1BCCs as the base charges then add correctable charge corrections. Could also be done for pre-computed charges or any other base charge model.
  • Uses the MDL aromaticity model with the AM1BCC smirks, which is not identical to the AM1BCC aromaticity model, but for training CCCs as long as the starting values are zero it should not matter.

badisa and others added 4 commits January 22, 2026 20:16
@badisa
Amber AM1CCC Forcefield
d0f5165 
* Use Amber AM1BCCs as the base charges then add correctable charge corrections.
* The aromaticity model doesn't match, but for training this should be a
  fine starting point. OpenFF prefers MDL which is the standard for TMD
as well.
  now
*
@badisa
Merge branch 'master' into task/amber-ccc-ff
afd9f12
@badisa
Fix serialization
80fa4de
@badisa
Add test to verify that AM1BCC and AM1CCC are identical
407a87e 
* Only if the CCCs change should they differ
@badisa badisa marked this pull request as ready for review January 24, 2026 15:45
@badisa badisa changed the title Add Amber AM1CCC Forcefield Adds Amber AM1CCC Forcefield Jan 24, 2026
@badisa badisa merged commit 5f4db86 into master Jan 25, 2026
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@badisa badisa deleted the task/amber-ccc-ff branch January 25, 2026 05:08
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@badisa