[CP2K-user] [CP2K:17214] Epsilon and sigma values

[Krack Matthias (PSI)]

Have a look at this page<https://en.wikipedia.org/wiki/Lennard-Jones_potential> and check this CP2K page<https://www.cp2k.org/exercises:2018_uzh_acpc2:l-j_flu?s%5b%5d=lennard> for instance.

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 17:54
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17211] Epsilon and sigma values

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<mailto: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<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Upasana Nath <upa.riki at gmail.com<mailto:upa.riki at gmail.com>>
Reply to: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Wednesday, 22 June 2022 at 12:26
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto: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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