The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
This adds Topology.clear_positions() which does what the name implies, instead of allowing Topology.set_positions(None) as I originally advocated for in #1820. Today I think it's better to just have a separate method that does this one thing - it handles what I remember my use case to be - instead of allowing set_positions to take different types.
I hold this preference weakly (I've already changed my mine once on my own) and can easily be talked out of it
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commented
4 months ago
This adds
Topology.clear_positions()which does what the name implies, instead of allowingTopology.set_positions(None)as I originally advocated for in #1820. Today I think it's better to just have a separate method that does this one thing - it handles what I remember my use case to be - instead of allowingset_positionsto take different types.I hold this preference weakly (I've already changed my mine once on my own) and can easily be talked out of it