<div dir="ltr">Dear Apsi,<div><br></div><div>Just for reference for future users of the code, yes, your solution indeed works.</div><div><br></div><div>Thanks for the tip!</div><div>Rafael</div><br>On Friday, April 11, 2014 11:50:27 PM UTC-5, Ari Paavo Seitsonen wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><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><br><br><div class="gmail_quote">
2014-04-12 1:33 GMT+02:00 Rafael Soler-Crespo <span dir="ltr"><<a href="javascript:" target="_blank" gdf-obfuscated-mailto="1lQHNTA9MYIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">raso...@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><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="javascript:" target="_blank" gdf-obfuscated-mailto="1lQHNTA9MYIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br>
To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1lQHNTA9MYIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br>
Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/<wbr>group/cp2k</a>.<br>
For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br>
</font></span></blockquote></div><br><br clear="all"><div><br></div>-- <br><div dir="ltr">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br> Ari Paavo Seitsonen / <a href="javascript:" target="_blank" gdf-obfuscated-mailto="1lQHNTA9MYIJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">Ari.P...@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.iki.fi%2F~apsi%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNG0aHwDkzSRT8XFNp-VAYw9AsYKJg';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fwww.iki.fi%2F~apsi%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNG0aHwDkzSRT8XFNp-VAYw9AsYKJg';return true;">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>
</blockquote></div>