Remove softcore electrostatics entry #521
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #521 +/- ##
==========================================
- Coverage 92.07% 92.05% -0.02%
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Files 113 113
Lines 6938 6926 -12
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- Hits 6388 6376 -12
Misses 550 550
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richardjgowers
approved these changes
Aug 16, 2023
Comment on lines
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| self._softcore_electrostatics_alpha = softcore_electrostatics_alpha | ||
| self._check_bounds(softcore_electrostatics_alpha, | ||
| "softcore_electrostatics_alpha") | ||
| self._softcore_sigma_Q = softcore_sigma_Q | ||
| self._check_bounds(softcore_sigma_Q, "softcore_sigma_Q") |
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so these attributes were never used?
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As far as I can tell, I did some digging and there's no way to modulate the nonbondedforce either.
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This is a source of much confusion, but as far as I can tell we don't softcore our electrostatics, nor do we have the ability to do so easily in OpenMM (at least there's no way to change the functional form for PME).
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