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Combination: Components with different 1-4 scaling factors #380

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mattwthompson opened this issue Jan 26, 2022 · 2 comments · Fixed by #1153
Closed

Combination: Components with different 1-4 scaling factors #380

mattwthompson opened this issue Jan 26, 2022 · 2 comments · Fixed by #1153
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0.4.2

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@mattwthompson
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@mattwthompson mattwthompson added the feedback needed Could use feedback from users label Oct 29, 2024
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Is this even possible? I feel like it should error out.

@mattwthompson mattwthompson mentioned this issue Jan 24, 2025
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@mattwthompson mattwthompson self-assigned this Jan 29, 2025
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In #1153 I

  • Error out when vdW 1-4 scaling factors differ at all
  • Error out when electrostatics 1-4 scaling factors differ, except
    • Set both to 0.833333333 when one is 0.833333333 and the other is 0.833333

@mattwthompson mattwthompson removed the feedback needed Could use feedback from users label Jan 30, 2025
@mattwthompson mattwthompson added this to the 0.4.2 milestone Jan 30, 2025
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Error when non-bonded 1-4 scaling factors differ significantly openforcefield/openff-interchange
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@mattwthompson