"amas", "valf" and "vval3" relationship

cagrikymk / JAX-ReaxFF

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

GNU General Public License v3.0

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Closed cagrikymk closed 7 months ago

cagrikymk commented 2 years ago

"amas", "valf" and "vval3" relationship is not handled properly in the gradient calculation.

if force_field.amas[i] < 21.0:
    force_field.vval3[i] = force_field.valf[i]