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

[Marco]

Hello,

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. 

Regards,
Marco

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  
> CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html>
>  / MM <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html> / 
> FORCEFIELD<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html>
>  / NONBONDED<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html>
> /
> BMHFTD<http://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/BMHFTD.html>
>  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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