genfeature
- This command should be executed after running
pacs mdrun
. - It generates feature data in
.npy
format, which is cconvenient for MSM analysis in Python.- Feature data files (e.g.,
t001c002r010.npy
) are stored in the directory specified with the-od
option. - Each
.npy
file has thenp.arry
in the shape as described in the table below.
- Feature data files (e.g.,
- This command supports parallel processing.
Currently implemented analysis tools and the shape of the output data in .npy
files.
feature | mdtraj | gmx | cpptraj | shape of .npy |
---|---|---|---|---|
comdist | o | x | x | (n_frames,) |
comvec | o | x | x | (n_frames, 3) |
rmsd | o | x | x | (n_frames,) |
xyz | o | x | x | (n_frames, n_atoms, 3) |