[gmx-developers] Wall interaction with tabulated potential

Sudharsan Pandiyan sudharsan.pandiyan at chem.kuleuven.be
Fri Feb 5 11:08:35 CET 2016

Hi Berk,

Thank you very much for quick reply. But, I input 1.0 for sigma and epsilon values. Still the problem persists.


From: gromacs.org_gmx-developers-bounces at maillist.sys.kth.se [gromacs.org_gmx-developers-bounces at maillist.sys.kth.se] on behalf of Berk Hess [hess at kth.se]
Sent: 05 February 2016 10:42
To: gmx-developers at gromacs.org
Subject: Re: [gmx-developers] Wall interaction with tabulated potential


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.



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