Improve support for virtual sites in plugins exported to OpenMM #605
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mattwthompson
commented
Mar 6, 2023
Comment on lines
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-673
| # If the interactions are both zero, assume this is a 1-2 or 1-3 interaction | ||
| if q._value == 0 and eps._value == 0: | ||
| pass | ||
| else: | ||
| # Assume this is a 1-4 interaction |
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This was fun to replace - this assumption fails when there's no vdW interactions!
mattwthompson
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Description
Also move Buckingham support from first-class to a plugin.
Checklist