CO2 势能模型里面的 ε 的单位 理解

问下，文献中关于CO2 势能模型里面 ε = Depth of LJ potential  的单位K 是什么意思？ 
manual 里面解释的ε 是 energy units 
要是写pair_coeff 时，单位还用转化吗 ，我用的real单位 
谢谢

答：这里有误，正确的应该是ε/kB（K），kB是玻尔兹曼常数，1kcal/mol除以kB约503.22K

'Nonbond Coefficients' (a20) [double precision] These values are listed for any non-tabular potential and they contain all of the nonbonded coefficients. These are listed with one coefficient per line. The number of nonbonded coefficients depends upon the classical_potential. The native units of the code are used (Kelvin for energy, Å for distances). If the 'Classical Mixrule' is 'Explicit' then the cross terms must be explicitly declared for all interactions of this atom type with any atom type that has a larger Atom Type Number. Otherwise the nonbonded coefficients are listed only for self-interaction and the mixing rule will set the cross terms. End of the section that is repeated based on the Number of Atom Type Pairs.

 

Energy Converter:

1 degree kelvin= 8.621738 X10-5  eV                               = 0.0862          meV                               = 0.695            cm-1      

1 a.u =   27.211396 eV   =  219 474.63 05 cm-1      

1 Ry =   13.6057      eV      

1 eV  =  8065.54   cm-1      

1 eV= 11,600  degrees Kelvin    

1 meV = 8.065 cm-1  

1 Kcal/mol= 0.0434 eV = 43.4 meV

 

转载于:https://wwwblogs/Simulation-Campus/p/8733596.html