[gmx-developers] Wall interaction with tabulated potential

[Sudharsan Pandiyan]

Dear Gmx developers,

I am trying to simulate a wall option using tabulated potentials option. But it gives different LJ potential values when I compare 12-6 potential with the tabulated potential (where the table was generated using same sigma and epsilon values that were used for 12-6 potential).

I intend to modify my table potential later so I wanted to make sure that it produces correct result. But my test shows that there is a difference between 12-6 and tabulated potentials for wall interaction. Could you please explain what is the difference and how can I get the correct potential energy for tabulated potentials?

PS: In the manual, its written that both 9-3 and 10-4 are integrated over the surface area and 12-6 potential was applied directly with the z-distance. But how the tabulated potential is represented? (section 7.3.20)


Thank you very much for your time and support.

Sincerely,

Sudharsan

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