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I am trying to run a dynamics on machine learnt potential using SChnetpack. For that I have trained the energies and forces of several conformers.
However, I want to multiply the forces with some factors when the forces are being computed at each step while running the trajectories. This as I understood, is done using SchNetPackCalculator. But I could not figure out how to/where in the code I can make the change so that the force is multiplied with some desired factor.
I request your kind help in this regard.
Thanking you
Ananya
The text was updated successfully, but these errors were encountered:
Dear Schnetpack developers,
I am trying to run a dynamics on machine learnt potential using SChnetpack. For that I have trained the energies and forces of several conformers.
However, I want to multiply the forces with some factors when the forces are being computed at each step while running the trajectories. This as I understood, is done using SchNetPackCalculator. But I could not figure out how to/where in the code I can make the change so that the force is multiplied with some desired factor.
I request your kind help in this regard.
Thanking you
Ananya
The text was updated successfully, but these errors were encountered: