Fix zero LJ sigma parameters #132
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…ceptions. I've added some unit tests for this based on serialising the OpenMM context to XML. I have also checked that the `include_constrained_energies` option works, and added documentation about this plus a unit test.
chryswoods
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Added in an energy check so that we test for regressions in calculating the total energy for contexts with and without energy terms for constraint internals
lohedges
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Dec 4, 2023
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I've made sure that sigma is not set to 0 for any LJ parameters or exceptions.
I've added some unit tests for this based on serialising the OpenMM context to XML.
I have also checked that the
include_constrained_energiesoption works, and added documentation about this plus a unit test.This pull request fixes an externally reported issue.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]Suggested reviewers:
@lohedges