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Is there already a specification for forces/gradients on atoms?
I ask, because this would be really useful for the forcefield interface and I wanted to know if I should write my own syntax (e.g., adding an attribute to atoms) or adopting existing practice.
The text was updated successfully, but these errors were encountered:
These would be vectors - much like vibrational displacements. I can imagine either stored as a vector of 3-component vectors or a vector of floats like atomic coordinates.
Is there already a specification for forces/gradients on atoms?
I ask, because this would be really useful for the forcefield interface and I wanted to know if I should write my own syntax (e.g., adding an attribute to atoms) or adopting existing practice.
The text was updated successfully, but these errors were encountered: