<div dir="ltr">Dear Rafael,<div><br></div><div> Would it work like</div><div><br></div><div><div> &FIXED_ATOMS</div><div> LIST 1 2 3 4</div><div> COMPONENTS_TO_FIX XY</div><div>
<div> &END FIXED_ATOMS</div></div><div><br></div><div> &FIXED_ATOMS</div><div> LIST 5 6 7 8</div><div> COMPONENTS_TO_FIX YZ</div></div><div><div> &END FIXED_ATOMS</div>
</div><div><br></div><div>it with multiple &FIXED_ATOMS ... &END FIXED ATOMS sections?</div><div><br></div><div> Greetings,</div><div><br></div><div> apsi</div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
2014-04-12 1:33 GMT+02:00 Rafael Soler-Crespo <span dir="ltr"><<a href="mailto:rasole...@gmail.com" target="_blank">rasole...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Hi all,<div><br></div><div>I am trying to do a calculation in which I fix the edges of a sheet (graphene) with different boundary conditions. The calculation is a geometry optimization. The left and right ends of the sheet are constrained to not move in the x direction. The top and bottom parts of the sheet are constrained to not move in the y direction. However, due to how the FIXED_ATOMS section works in CP2K I cannot create different constraints for each end of the sheet (in other words, I am forced to use a global constraint which I do not want). Does anyone know any way to get around this?</div>
<div><br></div><div>For example, I would like to do:</div><div><br></div><div><div> LIST 1 2 3 4</div><div> COMPONENTS_TO_FIX XY</div><div> LIST 5 6 7 8</div>
<div> COMPONENTS_TO_FIX YZ</div></div><div><br></div><div>However, the code won't let me do that (the keywords appear twice).</div><div><br></div><div>Any help will be greatly appreciated.</div><div><br></div><div>
Thanks,</div><div>Rafael</div></div><span class="HOEnZb"><font color="#888888">
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br>
</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="mailto:Ari.P.S...@iki.fi" target="_blank">Ari.P.S...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank">http://www.iki.fi/~apsi/</a><br>
Institut für Chemie der Universität Zürich<br> Tel: +41 44 63 55 44 97 / Mobile: +41 79 71 90 935</div>
</div>