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

Marco synerg... at
Mon May 26 03:40:02 UTC 2014

Dear JianBiao,

Sorry I could not be of any help. The DFT-D3 method is implemented in CP2K 
(link below):

To perform the type of calculations that you are pursuing, maybe the 
following mixed-Hamiltonian functionality could serve your purpose:



The following regtest files have examples of mixed Hamiltonian calculations 
employing DFT and FIST.

Best regards,

On Saturday, May 24, 2014 3:27:12 AM UTC-4, JianBiao wrote:
> Dear Marco,
>     I mean at each MD step, one can use the DFT-D3 code to calculate the 
> gradient and then add them to the values calculated by CP2K. 
> p.s. I am sorry I replied to you by email by mistake.
> Best regards
> JianBiao
> 在 2014年5月24日星期六UTC+8下午12时13分15秒,Marco写道:
>> Hello,
>> 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.
>> Regards,
>> Marco
>> 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  
>>>>>> CP2K_INPUT <> / 
>>>>>> FORCE_EVAL <>
>>>>>>  / 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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