[CP2K-user] [CP2K:16995] Switching from LAMMPS/DL_POLY to CP2K: Avoiding multiple NONBONDED declaration

[kacper.d...@gmail.com]

Dear Matthias, 

Million thanks for your kind help. I can confirm that eventually everything 
works perfect to me. I was able to perfectly translate the force field 
definitions from DLPOLY into CP2K for a very lengthy case (luckily of AMBER 
type). Indeed,  I would like to bring to your attention importance of the 
force field units and slight differences between the Buckingham and 
Williams definitions. For the ones translating the potentials from DL_POLY 
*.Field files, I would advise you to double check the inputs referring to:

https://www.chemshell.org/sites/www.chemshell.org/files/docs/tcl-chemshell/manual/dl_poly_print.html

The best way to me is to define everything in the input file, with the 
units defined explicite for each line.

Having an opportunity to use both classical force-field MD and ab initio MD 
using the same code is absolutely amazing! Thank you!

All the best,
Casper


 
 



środa, 27 kwietnia 2022 o 18:08:26 UTC+2 Matthias Krack napisał(a):

> 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: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of "
> kacper.d... at gmail.com" <kacper.d... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 27 April 2022 at 17:03
> *To: *"cp... at googlegroups.com" <cp... 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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