[CP2K-user] [CP2K:17217] Epsilon and sigma values

[Upasana Nath]

Thank you sir. I will check this.

On Thu, Jun 23, 2022, 1:51 AM Krack Matthias (PSI) <matthias.krack 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: *"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>
> 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
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAGrYGCSH_278Gw0jA5jJG3hdbLMkkc2DzmwWp26_juiGzYNMyA%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAGrYGCSH_278Gw0jA5jJG3hdbLMkkc2DzmwWp26_juiGzYNMyA%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/33A517BD-2C73-4D50-833F-51851E9667FA%40psi.ch
> <https://groups.google.com/d/msgid/cp2k/33A517BD-2C73-4D50-833F-51851E9667FA%40psi.ch?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/CAGrYGCSGEeufDAAWk_NUet%2BA3ztUaThew38Vg%3DKMWwh1TvsVbA%40mail.gmail.com
> <https://groups.google.com/d/msgid/cp2k/CAGrYGCSGEeufDAAWk_NUet%2BA3ztUaThew38Vg%3DKMWwh1TvsVbA%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/FF4DFD95-C12B-436C-A88F-8FDC025EA8D4%40psi.ch
> <https://groups.google.com/d/msgid/cp2k/FF4DFD95-C12B-436C-A88F-8FDC025EA8D4%40psi.ch?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAGrYGCTPLv%2B-2BConp-5-zR30JaT%2Bmb3HpfzFp_0BFx7KEOQmw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220623/b6661d07/attachment-0001.htm>