<div dir="ltr">Dear Juerg, Thank you so much regards- Pankaj On Wednesday, 7 January 2015 12:49:31 UTC+1, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi have a look in the regtest directories, for example tests/Fist/water512.inp is a classical simulation with fixed water molecules. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="faa7vDGEYPgJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="faa7vDGEYPgJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="faa7vDGEYPgJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Pankaj Mishra Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="faa7vDGEYPgJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 01/07/2015 12:31PM Subject: [CP2K:5988] Re: Regarding to use Shake to fix bond for bulk water in DFT Dear All, Please someone reply if you have any clue about this. I will be very thankful . Thank you regards- Pankaj Mishra On Friday, 12 December 2014 17:22:33 UTC+1, Pankaj Mishra wrote:Dear all, I am trying to use shake for bulk simulation via DFT. Suppose i am trying to fix bond for water molecules, then how can i fix the distance between oxygen and hydrogen of water? I mean do i need to define bond for each bonded atom pair separately for distance in COLVAR ? Is there some way to define molecule? For DFT calculation, i am just using atom ID (O or H) and its positions in random order. I am trying with CONSTRAINT / COLLECTIVE but there are confusions, like how to define molecule as we don,t need to give bond and angle information in CP2K for DFT calculation. Here i am attaching my input file. I hope that will help you to understand my problem. I hope for some suggestions. Thank you so much Regards Pankaj Mishra -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="faa7vDGEYPgJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="faa7vDGEYPgJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. 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/group/cp2k</a>. 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/optout</a>. </blockquote></div>