Fix #232 #233
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Fix #232 #233
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lohedges
requested changes
Sep 27, 2024
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Thanks for this. Is it possible to add a unit test for this. Probably within tests/convert/test_openmm_restraints. Youl could follow the logic for the existing test_openmm_positional_restraints function, but instead using one of the perturbable molecule fixtures, e.g. merged_ethane_methanol. You could also parameterise the test so the mols is kigaki_mols _and _ merged_ethane_methanol. There are tests in the BioSimSpace suite that show how to do this.
doc/source/changelog.rst
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| @@ -26,6 +26,7 @@ organisation on `GitHub <https://github.com/openbiosim/sire>`__. | |||
| * Add support for boresch restraints to PME. | |||
| * Port SOMD torsion fix to PME code. | |||
| * Fix issues with ``atomtype`` and ``atom`` records for dummy atoms in GROMACS topology files. | |||
| * Fix issues with positionally restrainted atoms in perturbable systems. | |||
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Typo: resttrainted should be restrained.
lohedges
approved these changes
Sep 27, 2024
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This PR closes #232. Changes the length of the parameter vector used to add ghost atoms (specifically those used for positional restraints) from 3 to the required length of 5.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): y