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11:03 PM
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Q: Best way to read forces and positions and energies into Atomic Simulation Environment (ASE)?

DLVMy current procedure is to create a .xyz file out of my MD run for a crystal structure. I can read the energy and also each atomic position. But I want to add forces. If I add forces as the additional three columns for each atom, ASE seems to ignore this. ASE considers only the first three column...

 

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