Epsilon and sigma values

[Upasana Nath]

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

[Krack Matthias (PSI)]

Dear Upasana

 

For the Lennard-Jones potential, you can find many test inputs in the folder cp2k/tests/Fist like this one, in which the LJ parameters SIGMA and EPSILON are defined.

 

HTH

 

Matthias

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[Upasana Nath]

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.

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[Krack Matthias (PSI)]

Have a look at this page and check this CP2K page for instance.

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[Upasana Nath]

Thank you sir. I will check this.

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[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?

[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.

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