Dear friends,
Now I'm trying to model a kind of materials in aqueous solutions with Lammps. Could anyone tell me how to combine the LJ and buck potentials in Lammps? I hope to do this because I have Buck potential for my host materials and LJ for guest molecules. So the problem comes, how to treat the host-guest interaction? I am not sure if I must use the same potential mode for guest and host materials?
Could anyone tell me a solution? Thnaks very much!
I am not familiar with Lammps myself, but one approach would be to fit a Buckingham potential to a LJ or vice versa, in order to get a set of potentials of the same form, if that is what is desired. Using the LJ form, one can perhaps then use (the Lorentz-Berthelot) mixing rules to define the host-guest interaction. That said, there is no particular reason to use a single potential form for all interactions, so if possible, you can use both Buckingham and LJ, and choose any form for guest-host interaction that 'works'. I am used to DL_POLY, in which different potential forms can be used simultaneously, is this not possible in Lammps? I hope that is of some use!
you can try the following (not sure this is what you are looking for):
pair_style hybrid/overlay coul/long 12.0 buck 12.00 lj/cut 12.00
pair_coeff * * buck ...
pair_coeff * * lj/cut ....
Dear Mohammad,
your solutions seem to fit with my need well, I will try, thanks!
Hello Mohammad Rafat Sadat Sir, Can I combine eam potential and meam potential in same way for the application in the calculation of mechanical properties of Ni-Ti alloys?
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