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Sign of the qmmm force between link atom #13

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cyrushu opened this issue Jul 8, 2022 · 0 comments
Open

Sign of the qmmm force between link atom #13

cyrushu opened this issue Jul 8, 2022 · 0 comments

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@cyrushu
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cyrushu commented Jul 8, 2022

Dear CCQC scientists,
Is there any explanation that qmmm forces in the lines 285, which project the link atom forces into mm/qm atom, without $-1$ on the grad $$(-mm_{grad} + qm_{grad})$$

qmmm_force[q1] += -(1 - g) * ps_mm_grad[link_index] + (1 - g) * qm_grad[link_index]
qmmm_force[m1] = -g * ps_mm_grad[link_index] + g * qm_grad[link_index]

While the variable defined as force with the line 271 which give -1 on the gradients $$-1 * (-mm_{grad} + qm_{grad})$$

qmmm_force[atom] = -1 * (- ps_mm_grad[i] + qm_grad[i])
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