Comments (1)
clonker
commented on July 26, 2024
1
Hi @SianXiaoCHN, if you can fit your data into memory (ie direct fit, no partial_fit), you'll want (as a data layout) something like this:
trajectories = [ traj1, traj2, traj3, ... ]
which each trajN being a (T, d)-shaped numpy array. In case of partial fit it is always a (section of) one trajN. Never mix frames between two trajectories into the same numpy array in either case. Keep in mind that your trajectories have to be at least lagtime` long.
You may also try to use the TrajectoriesDataset.from_numpy, documented here.
It is no problem that these are parallel simulations. :)
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