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luigibonati / mlcolvar

A unified framework for machine learning collective variables for enhanced sampling simulations
MIT License
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Initialize committor masses #139

Closed EnricoTrizio closed 2 months ago

EnricoTrizio commented 3 months ago

initialize_committor_masses in committor.utils can be improved for ease of use. Maybe change it to atoms list and atom type list.

atoms_list = [0,0,0,1,0,2,0] # for C C C O C N C
atomic_masses_map = [12, 16, 14]