<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">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><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><br>-Many thanks, Chrysostomos<br><br>--- Στις <b>Παρ., 22/10/10, ο/η Justin A. Lemkul <i><jalemkul@vt.edu></i></b> έγραψε:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>Από: Justin A. Lemkul <jalemkul@vt.edu><br>Θέμα: Re: [gmx-users] LJ cut-off distance<br>Προς: "Discussion list for GROMACS users" <gmx-users@gromacs.org><br>Ημερομηνία: Παρασκευή, 22 Οκτώβριος
2010, 17:51<br><br><div class="plainMail"><br><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>--
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