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在QM/MM计算中，结构优化是一种非常重要的手段。当采用高精度的量子力学方法处理QM区域时，考虑到计算量很难对整个体系的构型直接进行优化。
QMMM模拟中高效的DOBR微迭代结构优化方法
【摘 要】
：
在QM/MM计算中，结构优化是一种非常重要的手段。当采用高精度的量子力学方法处理QM区域时，考虑到计算量很难对整个体系的构型直接进行优化。
【机 构】
：
大连化学物理研究所
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年6期
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