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Scaling of Force in Schnet MD #712

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Ananya-iacs opened this issue Mar 7, 2025 · 0 comments
Open

Scaling of Force in Schnet MD #712

Ananya-iacs opened this issue Mar 7, 2025 · 0 comments

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@Ananya-iacs
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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

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