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

[Krack Matthias (PSI)]

Hi Casper

The &NONBONDED subsection &WILLIAMS defines indeed (exactly) a Buckingham potential. I prefer to define the nonbonded interactions in the CP2K input. You can include the &NONBONDED section from an external file using @INCLUDE to keep the main CP2K input file short.
Pay attention to the correct conversion of the potential parameter units. CP2K provides various units<https://manual.cp2k.org/cp2k-9_1-branch/units.html> which can be combined like in this test input<https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp>.

HTH

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of "kacper.d... at gmail.com" <kacper.druzbicki at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 27 April 2022 at 17:03
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:16899] Switching from LAMMPS/DL_POLY to CP2K: Avoiding multiple NONBONDED declaration

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 interactions.

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,
Casper
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