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<div class="moz-cite-prefix">Hi,<br>
<br>
You should not put sigma and epsilon in the table. The dispersion
and repulsion table get multiplied by C6 and C12, respectively.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2016-02-05 09:57, Sudharsan Pandiyan wrote:<br>
</div>
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cite="mid:4A1AE85DA03CB144A9DE9FCDD245E17D218FCC6D@ICTS-S-MBX7.luna.kuleuven.be"
type="cite">
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<div id="divRpF621584" style="direction: ltr;"><span
style="font-family: monospace;">Dear Gmx developers,</span></div>
<div>
<div style="direction:ltr; font-family:Tahoma;
color:#000000; font-size:10pt"><br
style="font-family:monospace; font-size:16px">
<span style="font-family:monospace; font-size:16px">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). </span>
<div><span style="font-family:monospace; font-size:16px"><br>
</span></div>
<div><span style="font-family:monospace; font-size:16px">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?</span><br style="font-family:monospace;
font-size:16px">
<br style="font-family:monospace; font-size:16px">
<span style="font-family:monospace; font-size:16px">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)</span><br
style="font-family:monospace; font-size:16px">
<br>
<br>
Thank you very much for your time and support.</div>
<div><br>
<span style="font-family:monospace; font-size:16px">Sincerely,</span><br
style="font-family:monospace; font-size:16px">
<br style="font-family:monospace; font-size:16px">
<span style="font-family:monospace; font-size:16px">Sudharsan</span><br
style="font-family:monospace; font-size:16px">
<br style="font-family:monospace; font-size:16px">
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