Irfan Alibay
Irfan Alibay
Follow up from #1121 We should delete the big tarball from git history.
Follow up from #1131 It would be better to have a version of that file with partial charges already, that way we don't need to keep generating new gasteiger charges.
Benzene->Toluene has the right partial charges in the core region Benzene->Benzene does not Checklist * [ ] Added a ``news`` entry ## Developers certificate of origin - [ ] I...
We should double check that we retain the right protonation states after system creation - probably need to add some tests to check this.
From @hannahbaumann We should try to do an extra equilibration for our RFE protocols. We could run a standard equilibration on the system after creating the HTF (could just add...
I just noticed the getters for the PlainMDProtocolResult aren't plural but they return up to several names (i.e. a list of names). We should check if we need to rename...
Reading the StateDataReporter log can be quite useful. We should add it to the dictionary result from the simulation unit and possibly expose it as a getter in the results...
Document the restraints API.
We need the usual Protocol tests for ABFEs
Add userguide documentation for the upcoming ABFE Protocol.