use the empirical correction term of DFT-D3 in the classical MD

Marco synerg... at
Fri May 23 23:45:00 UTC 2014


DFT and classical MD are two very different model chemistry's. The 
parameterizations for BMHFTD (if and when available) and DFT-D3 are 
completely different. It would be unsound to transfer Grimme's damped 
empirical correction terms into a classical MD force field in such a 
straightforward manner. At least I have not seen it done in the literature. 


On Friday, May 23, 2014 8:23:10 AM UTC-4, JianBiao wrote:
> Dear CP2K developers,
>     Is it possible to use DFT-D3 to calculate the dispersion energies 
> during the classical MD simulations? Because the dispersion term in  
>  / MM <> / 
> /
>  is similar to Grimme's damped empirical correction, one can use the 
> dft-d3 to calculate the dispersion energy and corresponding forces. Could 
> you please give some suggestions? 
> Best wishes
> JianBiao
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