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qslikexmc鐵蟲 (初入文壇)
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[求助]
在CASTEP計(jì)算中要求給出在標(biāo)準(zhǔn)條件下所有可接近的自由度
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親愛的蟲友們好,請(qǐng)教下大家關(guān)于CASTEP計(jì)算中關(guān)于自由度的問題。 審稿人提出如下修改意見:“The main problem that I see in this work is that to get reliable conclusions from the computational chemistry side in these macromolecular systems, sampling of all the accessible degrees of freedom at standard conditions must be carried out”其中要求給出在標(biāo)準(zhǔn)條件下所有可接近的自由度是什么意思呀?CASTEP中該如何計(jì)算呢? 謝謝啦! |
鐵蟲 (初入文壇)
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