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Amber-MD / pytraj

Python interface of cpptraj
https://amber-md.github.io/pytraj
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Atom mask selection not working for TrajectoryIterator #1587

Closed igorsdub closed 2 years ago

igorsdub commented 3 years ago

Hello,

I'm trying to load trajectories without water into memory using this example.

When I attempt to mask water the program runs forever until I interrupt it and the following error message occur:

Traceback (most recent call last):
  File "analyse_traj.py", line 23, in <module>
    traj = traj_water['!:WAT']
  File "pytraj/trajectory/c_traj/c_trajectory.pyx", line 314, in pytraj.trajectory.c_traj.c_trajectory.TrajectoryCpptraj.__getitem__
NotImplementedError: not supported keyword !:WAT

Package versions:

pytraj                    2.0.6
python                    3.7.11

Thanks

hainm commented 3 years ago

hi @igordub Can you please post your code?

igorsdub commented 2 years ago

@hainm my apologies, Everything works fine! I didn't wait long enough for water to strip, considering the large number of frames I have.