LJ wall 9-3 ( LAMMPS & Gromacs )

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1

Dear LAMMPS users ,

Do you have any idea about the difference between L-J wall 9-3 in LAMMPS and Gromacs ?

http://lammps.sandia.gov/doc/fix_wall.html

http://manual.gromacs.org/online/mdp_opt.html#walls

​Best ,

Saeed.​
​

2

They should be equivalent. However, the way that the energy and sigma parameters are specified is different in the two codes. LAMMPS requires that you specific them directly, according to the equation on the doc page. GROMACS requires that you specify the atom type of the wall (and it’s associated LJ 12-6 parameters), and the density of the atoms in the semi-infinite volume that the wall represents. You will have to do some math, or look up some papers to find how to convert between the two forms. I recommend doing the math yourself, as it is more fun, and the probability of an incorrect result is less.

3

Dear Aidan ,

Thanks for your reply .

Regards,
Saeed.