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atomly-materials-research-lab / GPTFF

GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
GNU General Public License v3.0
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md simulation #4

Open SKPlin opened 2 months ago

SKPlin commented 2 months ago

When I try to modify the ensemble settings or adjust the output format of trajectory files (especially when I'm unable to open binary trj files), I still feel a bit confused. For instance, I'm not sure how to change it to an NPT ensemble(is it similar to ASE?), whether it's possible to switch the trajectory format to LAMMPS's trajectory format or some other format, and what software can be used to open binary trajectory files (with trj extension).

khw23 commented 1 month ago

You can use the following code to convert trj format to other formats.I hope it can help you


import ase
from ase.io.trajectory import Trajectory
traj = Trajectory('./results_path/trajectory.trj')
ase.io.write('trajectory.xsf',traj,'xsf')