how to implement coulombic subtraction in Morse potential

zuohen... at zuohen... at
Mon Mar 12 12:04:24 UTC 2018

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


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