[gmx-users] Wall potential different results for 12-6 and table

Sudharsan Pandiyan sudharsan.pandiyan at chem.kuleuven.be
Thu Feb 4 12:34:48 CET 2016

Dear Gmx users,

I am trying to simulate a wall potential using tabulated potentials option. But it gives different potential values when compared to the 12-6 option when I use same sigma and epsilon values that are used to build the table. I intend to modify my table potential later to more detailed form so I have to make sure that it produces correct result. But my check seems to show that there is a difference between using 12-6 and tabulated potentials for wall interaction. Could any one of you what is the difference and how can I get the correct potential for tabulated form?

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)



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