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tim562944200

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[求助] 分子动力学温度较高时的模拟,误差增大是否正常 已有1人参与

MD模拟气液共存性质,温度较低的时候,还比较准确,但是模拟误差随着温度升高增大,临界温度的时候已经挺大了,是否合理?记得以前看过一本书说分子动力学在高温时的模拟是不适用的,不知道对不对
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abinitio

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tim562944200(月只蓝代发): 金币+1, 感谢指导 2015-01-29 08:44:39
我做过高温的,个人理解,对于模拟来说,无所谓对不对,只要能正确解释出存在的误差,这种方法在使用上还是没有问题的。本来,计算就是要模拟一些实际做不到的情况
2楼2015-01-28 19:26:55
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