how to implement coulombic subtraction in Morse potential

zuohen... at zuohen... at
Mon Mar 12 12:27:21 UTC 2018

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list