[CP2K-user] [CP2K:17211] Epsilon and sigma values

[Upasana Nath]

Sir,  can you please send me some link where I can get o brief idea about
these parameters.

In the files you mention, I found for H-H, O-O
But how can I find for P-O, C-C, N-C.

On Wed, Jun 22, 2022, 5:10 PM Krack Matthias (PSI) <matthias.krack at psi.ch>
wrote:

> Dear Upasana
>
>
>
> For the Lennard-Jones potential, you can find many test inputs in the
> folder cp2k/tests/Fist like this one
> <https://github.com/cp2k/cp2k/blob/master/tests/Fist/regtest-1-1/argon.inp>,
> in which the LJ parameters SIGMA
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#SIGMA>
> and EPSILON
> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/LENNARD-JONES.html#EPSILON>
> are defined.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From: *"cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of
> Upasana Nath <upa.riki at gmail.com>
> *Reply to: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Date: *Wednesday, 22 June 2022 at 12:26
> *To: *"cp2k at googlegroups.com" <cp2k at googlegroups.com>
> *Subject: *[CP2K:17202] Epsilon and sigma values
>
>
>
> Dear all,
>
> I am new to CP2K. Can you please help how I can find the sigma and epsilon
> values for my MD calculation? and how can I define the forcefield or FIST
> takes care of all.
>
>
>
>
>
> Regards
>
> Upasana
>
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