[gmx-developers] Wall interaction with tabulated potential

Berk Hess hess at kth.se
Fri Feb 5 10:45:54 CET 2016


You should not put sigma and epsilon in the table. The dispersion and 
repulsion table get multiplied by C6 and C12, respectively.



On 2016-02-05 09:57, Sudharsan Pandiyan wrote:
> 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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