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ahlongzh

新虫 (初入文坛)

[求助] MS软件怎么实现加热,保温,降温过程 已有1人参与

在文献中看到对系统处理的方法步骤,The system was heated from 0K to 3500K over 5 ps. After that, the temperature of 3500K was maintained for next 5 ps. In that period, atoms moved from their initial positions and mixed. The system was finally cooled from 3500K to 10K and optimized. During MD steps atoms in silicon slab were kept frozen
我刚接触MS软件,不知道这个过程怎么实现?求大神帮忙解答!!
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ahlongzh

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2楼: Originally posted by Tonisam at 2014-04-02 19:46:19
MS中模块那么多,不知道你说的是那种。基于第一性原理的量子力学模块是计算基态(0K),例如CASTEP、Dmol3等,不能计算升温过程。你说的这个应该是分子动力学模块,GULP、discover、forcite等。

GULP,discover,forcite这些模块我也尝试过,但是不知道是设置的问题,还是模块无法实现,无法做出符合要求的温度曲线(升温,保持,降温),希望楼上给出具体说明,最好能有插图说明,谢谢!我的邮箱ahlongzh@gmail.com
3楼2014-04-03 15:11:49
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Tonisam

银虫 (小有名气)

【答案】应助回帖

感谢参与,应助指数 +1
MS中模块那么多,不知道你说的是那种。基于第一性原理的量子力学模块是计算基态(0K),例如CASTEP、Dmol3等,不能计算升温过程。你说的这个应该是分子动力学模块,GULP、discover、forcite等。
2楼2014-04-02 19:46:19
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