[CP2K-user] [CP2K:19128] Calculation of lennard jonnes interaction parameter

[Victor Volkov]

Dear Shamimul:
In 2011, I did receive an associate faculty post in Taiwan.
However since I rejected, am not a professor.
Since in April 2022 I filed a public antiwar to the top of Russian
administration,
since then I exist on my private savings.
With best wishes.
Victor

On Wed, Jul 19, 2023 at 5:28 PM shamimul Ahsan <shamimul1234 at gmail.com>
wrote:

> Thanks Prof Victor Volkov for your suggestion. I will follow your
> suggestion to solve my problem.
>
> With Regards
> Shamimul Ahsan
>
> On Friday, July 14, 2023 at 1:32:58 PM UTC+5:30 Victor Volkov wrote:
>
>> Hello, dear Ahsan.
>> I am not aware if CP2K has a devoted instrumentary.
>>
>> For such a task,
>> I would prepare input files for geometries where distance between the two
>> atoms is systematically varied
>> to compute potential energies for the geometries using single point
>> RUN_TYPE ENERGY.
>>
>> After plotting the potential energies on distances,
>> if the suggested range of distances allows capturing the repel, the
>> binding and the dissociation,
>> I think one would need to write a fitting program for the Lennard-Jones
>> interaction to account sigma and epslon
>> in proper units.
>>
>> Some time ago, I did this using Mathematica.
>> For point-like structural elements this works.
>> It becomes more "exciting" if you address interactions of larger systems.
>> Victor
>>
>>
>>
>>
>>
>>
>> On Fri, Jul 14, 2023 at 6:42 AM shamimul Ahsan <shamim... at gmail.com>
>> wrote:
>>
>>> Dear cp2k users,
>>>
>>> As I am new to cp2k, I want to know is it possible to calculate lennard
>>> jones interaction parameter (sigma, epslon) for pair of atoms using ab
>>> initio calculation by cp2k. If possible please suggest me how to proceed.
>>>
>>> With regards
>>> Shamimul Ahsan
>>>
>>> --
>>> 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+uns... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/15e13dce-0b7f-4ad5-9a70-6f1aac1a82b7n%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/15e13dce-0b7f-4ad5-9a70-6f1aac1a82b7n%40googlegroups.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/ed86f066-de18-4d9b-902c-db3b4fd94c46n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/ed86f066-de18-4d9b-902c-db3b4fd94c46n%40googlegroups.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/CAK%2B-SShmi5%3D%2BzgS%3D-56%3Dyb8zCBQc1rnZL%3DUaE6muBy2Fy7bPqQ%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230719/292b617e/attachment.htm>