[CP2K-user] [CP2K:17219] Epsilon and sigma values

[Upasana Nath]

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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