Add support for 4- and 5-point water models with OpenMM#412
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Add support for 4- and 5-point water models with OpenMM#412
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This PR closes #411 by adding support for 4- and 5-point water models in the OpenMM conversion layer. Unit tests confirm that all water models supported by BioSimSpace are converted correctly. The virtual-site position code is adapted from that already contained in
corelib/src/libs/SireIO/biosimspace.cpp, with atom name matching against the standard naming conventions that we support, i.e. everything is guaranteed to work with standard AMBER/GROMACS inputs or a pathway that goes via BioSimSpace or SOMD2.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y/n]