2.1.2 Maxwell-Boltzmann Energy Distribution

 
和之前1-3-box的是一样的;
  • time step是1fs
  • 没有使用rigidBonds for water
 
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需要在这里determine file type!!
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然后在tkconsole运行:(而不是修改energy.dat)
foreach m [$all get mass] v [$all get {x y z}] { puts $fil [expr 0.5 * $m * [vecdot $v $v] ] }
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点击AS自动拉伸
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a0=0.611401 kcal/mol
T=a0/kB=307.7671564556K
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