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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
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
qmmm_force[atom] = -1 * (- ps_mm_grad[i] + qm_grad[i])Reactions are currently unavailable
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