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While parameterisation works, we need to think about water models to support ff19SB, e.g. adding support for OPC. This will need updates to the |
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I've now added support for the OPC water model, which requires the feature_ff19sb branch of Sire. I'll use this for some test simulations to make sure things are okay. |
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This PR builds off the new Sire CMAP feature to add support for the ff19SB force field. I've added tests to make sure that it can be used to parameterise a protein and that the resulting molecule contains a
cmapproperty.Supersedes and closes #398.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]