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1、cp2k 做cineb， 其中控制插点数目的参数num_replicas 是包含了初态和末态两个点的吗？ 那么为什么明明已经设置了不优化初态末态的点（optimize_end_points. Q (f)= 0.000e+00 g (s)= 0.000e+00 de. 论坛首页 理论与计算化学 (theoretical and computational chemistry) 量子化学 (quantum chemistry) 求助计算得到的自由能能垒是负值 返回列表 return views:6604|回复.
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