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怎样用Analysls的结果确定K,M以及Hill's Height
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clarice
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May 27, 2008, 7:30:41 AM
5/27/08
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按照CPMD的mannual所说,在做MTD之前我做了ANALYSIS,但不知怎样由istvar_mtd和enevar_mtd分析得到K,M和
Hill‘s Height,望达人帮忙指点,谢谢!
困惑了好几天了也没能解决这个问题~
alex
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Jun 24, 2008, 2:28:20 AM
6/24/08
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你看,我最近也想着手mtd的问题,有很多都没看明白,希望有机会能相互讨论吧,
我觉得K,M值不是通过analysis命令得到的,analysis是分析能量的波动从而确定hill的宽度;
k,m的值得确定,应该是自己尝试建立一系列的k,m值,再分析colvar—mtd和istvar-mtd文件,看k,m值的影响,从而决定吧!
以上是我个人的看法,希望能相互讨论!
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