how to implement coulombic subtraction in Morse potential

Matt W mattwa... at
Mon Mar 12 13:10:18 UTC 2018


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....


On Monday, March 12, 2018 at 12:27:22 PM UTC, zuoh... at 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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