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Some tools that can be employed to analyze Molecular Dynamics trajectories into different formats

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utilities_MD

Some tools that can be employed to analyze Molecular Dynamics trajectories into different formats

They can convert from CP2K/QuantumEspresso into QUIP-GAP/DeepMD formats. Read the first lines of the files to understand which input files ou need. !!BEWARE of the units. Here everything is converted from Ha. to eV (energy) and to Ha/bohr to eV/ang (force)

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Some tools that can be employed to analyze Molecular Dynamics trajectories into different formats

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