Closed justinGilmer closed 3 years ago
I noted another ambiguous SMARTS string while trying to combine oplsaa.xml with a water forcefield. The definition of opls_154 (oxygen in an alcohol) is not specific enough and will also match oxygen in water:
oplsaa.xml
opls_154
https://github.com/mosdef-hub/foyer/blob/3b9108247025f11b5614f4c48c0c5418b1e9c7ae/foyer/forcefields/xml/oplsaa.xml#L159
Without being able to specify H<n> in the SMARTS string, I think the following would work:
H<n>
[O;X2](H)([!H])
Originally posted by @mphoward in https://github.com/mosdef-hub/foyer/issues/427#issuecomment-870921169
@mphoward This has now been fixed, and is available on conda-forge in the foyer 0.9.3 release!
I noted another ambiguous SMARTS string while trying to combine
oplsaa.xml
with a water forcefield. The definition ofopls_154
(oxygen in an alcohol) is not specific enough and will also match oxygen in water:https://github.com/mosdef-hub/foyer/blob/3b9108247025f11b5614f4c48c0c5418b1e9c7ae/foyer/forcefields/xml/oplsaa.xml#L159
Without being able to specify
H<n>
in the SMARTS string, I think the following would work:Originally posted by @mphoward in https://github.com/mosdef-hub/foyer/issues/427#issuecomment-870921169