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

[JianBiao]

Dear Marco,
    Thank you for your suggestions. I will try it.

Best regards
JianBiao

在 2014年5月26日星期一UTC+8上午11时40分02秒，Marco写道：
>
> Dear JianBiao,
>
> Sorry I could not be of any help. The DFT-D3 method is implemented in CP2K 
> (link below):
>
>
> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html#list_TYPE
>
> To perform the type of calculations that you are pursuing, maybe the 
> following mixed-Hamiltonian functionality could serve your purpose:
>
> CP2K_INPUT / MULTIPLE_FORCE_EVALS
> http://manual.cp2k.org/trunk/CP2K_INPUT/MULTIPLE_FORCE_EVALS.html
>
> CP2K_INPUT / FORCE_EVAL / MIXED /
> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MIXED.html
>
> The following regtest files have examples of mixed Hamiltonian 
> calculations employing DFT and FIST.
> /cp2k/tests/QS/regtest-dft-vdw-corr/ch4-ch4-gpw-vdw.inp
> /cp2k/tests/QS/regtest-ot-1/dip-mixed.inp
>
> Best regards,
> Marco
>
> 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 (
>>> http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/GENPOT.html) 
>>> 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. 
>>>> (http://www-stone.ch.cam.ac.uk/personal/bibliography.html)
>>>>
>>>> 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 <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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