请问大家我正在使用Materials studio中的QMERA模块,建立的模型为三角形结构,三角形的边为活性区域,中间为非活性区域,我已将三条边上的原子加入到QUantumAtoms 点击run显示如下
MM atoms with two or more links to QM atoms are disallowed,you must resolve this before the calculation can proceed.You need to either add the MM atoms to the QM region or remove neighbouring atoms from the QM region.Click OK to select the affected MM atoms.