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On 23/10/2010 2:08 AM, C. Batistakis wrote:
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<td style="font: inherit;" valign="top">Dear Justin<br>
<br>
Actually, what I want to do is to kill the attraction part
of the LJ substrate-polymer interaction. So, I was
thinking to put the cut-off equal the 1,12σ (point with
the lowest energy). <br>
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<br>
Mentioning the real objective, as well asking about a form of its
solution is often productive :-)<br>
<br>
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<td style="font: inherit;" valign="top"><br>
Do you have any other idea how can I have only the
repulsion part? <br>
<br>
If not, can you suggest me a further reading about how to
use tabulated potentials?<br>
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<a class="moz-txt-link-freetext" href="http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials">http://www.gromacs.org/Documentation/How-tos/Tabulated_Potentials</a>
and several places in the manual.<br>
<br>
I think you want to use energy group tables, and to modify the
functional form for only substrate-polymer energy group.<br>
<br>
Mark<br>
<br>
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-Many thanks, Chrysostomos<br>
<br>
--- Στις <b>Παρ., 22/10/10, ο/η Justin A. Lemkul <i><a class="moz-txt-link-rfc2396E" href="mailto:jalemkul@vt.edu"><jalemkul@vt.edu></a></i></b>
έγραψε:<br>
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Από: Justin A. Lemkul <a class="moz-txt-link-rfc2396E" href="mailto:jalemkul@vt.edu"><jalemkul@vt.edu></a><br>
Θέμα: Re: [gmx-users] LJ cut-off distance<br>
Προς: "Discussion list for GROMACS users"
<a class="moz-txt-link-rfc2396E" href="mailto:gmx-users@gromacs.org"><gmx-users@gromacs.org></a><br>
Ημερομηνία: Παρασκευή, 22 Οκτώβριος 2010, 17:51<br>
<br>
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<br>
C. Batistakis wrote:<br>
> Dear all<br>
> <br>
> I have a system of polymer chains between 2
substrates. The substrates are FCC lattices consisting
of Lennard-Jones particles. <br>
> I would like to know if it’s possible to handle
individually the cut-off distances of the LJ
interactions in the system<br>
> <br>
> For example, I would to use one cut-off distance
for the LJ interactions between the particles of the
substrate but a different cut-off distance for the LJ
interaction between the substrate and the polymers. Is
this possible?<br>
> <br>
<br>
No. There can be only one value of rvdw. If you want
custom potentials, you can use tabulated potentials,
but I don't think this directly addresses what you
want to do.<br>
<br>
-Justin<br>
<br>
> Many thanks in advance<br>
> <br>
> Chrysostomos<br>
> <br>
> <br>
<br>
-- ========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]vt.edu | (540) 231-9080<br>
<a moz-do-not-send="true"
href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
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<br>
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