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It would be nice if we could pass in initial velocities to OTF besides the slightly awkward ( :) ) prev_positions argument.
A few possible ways forward that jump out at me:
One could re-factor the OTF module to accept a FLARE structure as input which the user could decorate with velocities.
Accept velocities as an argument to OTF.
Accept a temperature as an argument, which can be used to draw from a Maxwell-Boltzmann distribution to start off the run.
A 'back-propagation' convenience method on the FLARE structure or in util which could generate the previous positions from a given velocity (I don't like this one, for reference, but just throwing it out there).
The text was updated successfully, but these errors were encountered:
It would be nice if we could pass in initial velocities to OTF besides the slightly awkward ( :) ) prev_positions argument.
A few possible ways forward that jump out at me:
util
which could generate the previous positions from a given velocity (I don't like this one, for reference, but just throwing it out there).The text was updated successfully, but these errors were encountered: