[CP2K-user] [CP2K:16899] Switching from LAMMPS/DL_POLY to CP2K: Avoiding multiple NONBONDED declaration

kacper.d...@gmail.com kacper.druzbicki at gmail.com
Wed Apr 27 15:02:59 UTC 2022

Dear All, 

I am trying to transfer the Amber-type force field into CP2K.

While translating bonds, angles, and dihedrals definitions were 
straightforward I feel confused in defining the nonbonding pair 

My nonbonding interactions are defined in terms of both Lennard-Jones and 
Buckingham definitions.  See the file attached (the parameters in the 
attachment are written according to the format of the FIELD file of the DL 
POLY code).

I would like to use both Lennard-Jones and Williams's potential (I assume 
that Williams and Buckingham's potential definitions are very similar if 
not identical.)

I assume that I can either express the NONBONDED terms in the main CP2K 
input (&nonbonded along with explicit definitions of charges, bonds, etc.) 
or in the external potential file, but the external file only allows 
NONBONDED definitions within Lennard-Jones scheme? Am I correct?

Please forgive me, but I am very much confused and any error at this stage 
will get me completely lost. Any suggestions?

With best wishes,

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