<div dir="ltr">Hi Ehud,<br><br>Did you mean that i can simply specify Sigma and Epsilon?<br>The thing is that i didn't want to obtain a zero potential , but rather maintain the repulsive term of the LJ interaction.<br>
What would you specify then, for the C6 and C12 parameters?<br><br>Amir <br><br><div class="gmail_quote">On Wed, Jul 28, 2010 at 3:00 PM, Ehud Schreiber <span dir="ltr"><<a href="mailto:schreib@compugen.co.il">schreib@compugen.co.il</a>></span> wrote:<br>
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<p class="MsoNormal">Hi Amir,</p>
<p class="MsoNormal"> </p>
<p class="MsoNormal">Are you sure you’re giving the parameters indeed as C_6
and C_{12}? </p>
<p class="MsoNormal">According to the combination rule in the [ defaults ]
section, you may be giving the two parameters directly as sigma and epsilon;
sigma=0 (as well as epsilon=0) would give an identically zero potential . See
sections 5.3.3 and 5.7.1 in the manual (version 4.0).</p>
<p class="MsoNormal"> </p>
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