how to implement coulombic subtraction in Morse potential
zuohen... at gmail.com
zuohen... at gmail.com
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
*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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