conversion of sigma and epsilon to C6 and C12 parametres

User discussions
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1

Hi, im working on PNVCL30 polymer for MD simulations in water with salt. my salt is KCL , I need to define C6 and C12 for K+ .through different research papers I found the values in sigma and epsilon but couldnot find C6 and C12(which is needed). How shall I proceed.

2

How are C6/C12 defined in your case?

3

How do you prepare your polymer? I think, the force field you use will affect sigma and epsilon value

4

I got the answer from grmcs doc, thanks anyway for the response