[gmx-developers] Wall interaction with tabulated potential

Sudharsan Pandiyan sudharsan.pandiyan at chem.kuleuven.be
Fri Feb 5 09:57:54 CET 2016

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.



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20160205/055213fa/attachment-0001.html>

More information about the gromacs.org_gmx-developers mailing list