how to implement coulombic subtraction in Morse potential

[zuohen... at gmail.com]

Thank you very much.

在 2018年3月12日星期一 UTC+8下午9:10:18，Matt W写道：
>
> Hi,
>
> can't comment on what is / will be available in CP2K, but that water model 
> was shown to be quite flawed, freezing at rather low temperatures.
>
> There are some refitted parameters in the literature somewhere, I think. 
> But I am not sure it is a very good idea for production calculations....
>
> Matt
>
> On Monday, March 12, 2018 at 12:27:22 PM UTC, zuoh... at gmail.com wrote:
>>
>> If there is no function in current version, could developer add a morse 
>> potential with coulombic subtraction and add a parameter to control the 
>> contribution of the term.
>>
>> 在 2018年3月12日星期一 UTC+8下午8:04:24，zuoh... at gmail.com写道：
>>>
>>> I am trying to use FIST to do a box of water molecules with a force 
>>> field (de Leeuw N. H., and Parker S. C. (1998a) Molecular-dynamics 
>>> simulations of MgO surfaces in liquid water using a shell-model potential 
>>> for water. Phys. Rev. B 58, 13901–13908.). 
>>>
>>> There is the coulombic subtraction in Morse potential for bond.
>>>
>>> In CP2K the morse potential is in the form
>>>
>>> *K1*[(1-exp(-K2*(R-R0)))^2-1])* 
>>>
>>> But I want to know how to add the the term of coulombic interaction.
>>>
>>> I am not sure if it is possible in CP2K. 
>>>
>>> Please give me some suggestions. Thank you very much.
>>>
>>
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