<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000">Hi Pierre, </div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000">I know some of the answers to your first question. </div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000">What you use in the ATOMS should be the index of atoms within that molecule. Constraints will be applied to all molecules with the same MOLNAME or MOLECULE number. </div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000">From your input file, I cannot see how the <span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">SWM4 molecules are defined in the coordinates section. You have to define the MOLNAME in that part as below (what I have as H2O, or MOLECULE 1). Note that if you use MOLECULE, it is the '</span><em style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">molecule <b>kind</b> number' </em><span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">and not molecule number.</span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)"><br></span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">Hope this helps,</span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000"><span style="font-family:Arial,Helvetica,sans-serif;color:rgb(34,34,34)">Azade</span></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000">&G3X3<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000"> MOLECULE 1<br> ATOMS 1..3<br> DISTANCES a b c<br> &END G3X3<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif;color:#000000">O 5.1692824047308950E+00 5.3185376653354242E+00 2.1483827179189252E+01 H2O 1<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jun 17, 2020 at 12:41 PM Pierre-André Cazade <<a href="mailto:pierre.a...@gmail.com">pierre.a...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear CP2K users,<div><br></div><div>I am trying to use G3X3 constraints on my water molecules during a CELL_OPT motion. Needless to say, that it does not work. The "manual" is not very clear about the indexes that need to be provided. Should I use the index of the atoms in the coordinate file, for example 15761 15762 15763, or the indexes within the water molecule itself: 1 2 3. Does such constraint apply to all my water molecules provided they have the same molname "SWM4" or do I need an entry for each water molecule?</div><div><br></div><div>What about VIRTUAL_SITES?</div><div><br></div><div>Finally, the "CONTRAINT_INFO ON" section does not print a single information in the output to help me out.</div><div><br></div><div>I attached my input file for clarity.</div><div><br></div><div>Regards,</div><div>Pierre</div><div><br></div><div><br></div></div>
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