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

JianBiao jianbia... at
Sat May 24 01:38:32 UTC 2014

Dear Marco,
    Thank you for your reply. I am sorry I didn't say my question clearly. 
During the force-matching process, one can use the forces calculated from 
the PBE-AIMD as the references, then one can parameterize some parameters 
in the force field such as V(A, B, .. C6=0, C8=0). Because PBE fails to 
describe the dispersion effects, one cannot get the C6 and C8 from the 
force-matching. Then during the MD simulation, one can use the Grimme's 
damped empirical correction terms to calculate the dispersion parts. So I 
think this method is reasonable. Could you please give some comments? Could 
someone please help to add the DFT-D3 to the classical MD parts?

Best, JianBiao

在 2014年5月24日星期六UTC+8上午7时45分00秒,Marco写道:
> 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  
>>  / 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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