Obtaining self energy of MM charges in CP2K

Michael Carter mkcart... at gmail.com
Thu May 31 17:48:50 CEST 2012


Hi all,

I have been trying to perform my QM/MM simulations within CP2K. They
are working, but I am trying to find the energy value for the self-
energy of the MM charges within my QM/MM simulation.

I know the output gives the following energies from the QM/MM
simulation:

Overlap energy of charge core distribution
Self energy of the core charge distribution
Core Hamiltonian energy
Hartree energy
Exchange-Correlation energy
QM/MM Electrostatic energy

Do you know if CP2K can output any other energies and if so which one
would be most similar to the Self energy of MM charges (this energy is
output by Gaussian, but I know CP2K is different).

The closest quantity which i know how to get is the energy of non-
bonded interactions. If I take the total MM energy (search for the
string "ENERGY| Total FORCE_EVAL ( FIST ) energy" in output) as well
as it's bonded components. The difference of total FIST energy and
it's bonded components will give you energy of non-bonded interactions
within MM subsystem, which includes Coulomb interactions as well as
Van-der-Waals.

I wondered if there was another way which is easier for me to retrieve
this energy of the MM charges?

Any help on this would be greatly appreciated.

All the best

Michael Carter


More information about the CP2K-user mailing list