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conda install -c conda-forge/label/openmm_rc -c conda-forge openmm- GLYCAM is now available for use with Amber14. This is a force field for simulating carbohydrates and glycosylated proteins.
- GBSA implicit solvent is now available for use with Amber14 and CHARMM36. We previously had it for earlier Amber force fields, but not for the more recent ones.
- AMOEBA 2018 is now available, superseding the older 2013 version.
Along with the new force fields, here are some of the other significant new features.
MonteCarloFlexibleBarostat is a new barostat for completely flexible unit cells, in which the lengths and angles defining the periodic box are all free to change. This is particularly useful in materials simulations, where the shape of a crystal's unit cell might not be known in advance.
In custom forces that support tabulated functions, you can now use updateParametersInContext() to update the tabulated values in the middle of a simulation. This can be very useful in certain simulation protocols.
CheckpointReporter now has an option to write serialized State objects instead of checkpoints. This is a more portable, although less complete, way of recording the state of a simulation.
We've also added a lot of error checking to catch various types of user errors: anything from mistyping the name of an argument to specifying a negative bond length for a harmonic bond. It isn't exactly a feature, but hopefully it will save people from future suffering.
If you have time to give it a try, any feedback would be much appreciated!