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])
Dear CCQC scientists,$-1$ on the grad $$(-mm_{grad} + qm_{grad})$$
Is there any explanation that qmmm forces in the lines 285, which project the link atom forces into mm/qm atom, without
While the variable defined as force with the line 271 which give -1 on the gradients$$-1 * (-mm_{grad} + qm_{grad})$$