[CP2K-user] [CP2K:17221] Epsilon and sigma values

[Krack Matthias (PSI)]

What do you mean with “providing some additional energy to the system, while doing MD”? You have to be more specific concerning your goals for an answer from this forum.

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: Thursday, 23 June 2022 at 04:21
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17219] Epsilon and sigma values

I have one more query regarding the energy provided in MD. Can we provide some additional energy to the system, while doing MD?
On Thursday, 23 June 2022 at 07:40:07 UTC+5:30 Upasana Nath wrote:
Thank you sir. I will check this.

On Thu, Jun 23, 2022, 1:51 AM Krack Matthias (PSI) <matthia... at psi.ch> wrote:
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: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of Upasana Nath <upa.... at gmail.com>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Wednesday, 22 June 2022 at 17:54
To: "cp... at googlegroups.com" <cp... 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) <matthia... 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: "cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of Upasana Nath <upa.... at gmail.com>
Reply to: "cp... at googlegroups.com" <cp... at googlegroups.com>
Date: Wednesday, 22 June 2022 at 12:26
To: "cp... at googlegroups.com" <cp... 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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