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

Marco synerg... at
Sat May 24 04:13:15 UTC 2014


In addition to my previous post. Are you trying to add a functional term to 
the MM force field potential which is similar to the DFT-D3 expression? If 
so, would the GENPOT 
functionality serve your purpose. With GENPOT you can specify a generic 
potential type. I have not used GENPOT myself yet but I would be interested 
in any results obtained with GENPOT.


On Friday, May 23, 2014 11:37:51 PM UTC-4, Marco wrote:
> Dear JianBiao,
> Yeah that sounds like a reasonable approach. You are using QM data derived 
> from DFT-D3 calculations to parameterize a force field of a certain 
> functional form (presumably employing the Tang-Toennies damping function as 
> the non-bonded component in addition to bond/angle/dihedral etc. terms). 
> Your QM data from the DFT-D3 calculations account for dispersion effects 
> and this should transfer over into your force field parameterization in the 
> case of a good fit. As you know since you work with parameterization, one 
> measure of a good fit is whether your parameterized force field 
> calculations reproduce your QM reference data set and certain properties of 
> your system. Anthony J. Stone has published a lot of good work in this 
> field. 
> (
> What do you mean by add the DFT-D3 to the classical MD parts?
> Best regards,
> Marco
> On Friday, May 23, 2014 9:38:32 PM UTC-4, JianBiao wrote:
>> 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 <> / 
>>>>  / NONBONDED<>
>>>> /
>>>> BMHFTD<>
>>>>  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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