<div dir="ltr">Thanks, professor. El jueves, 6 de diciembre de 2018, 8:20:18 (UTC-5), jgh escribió:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi for fixed atoms we don't need to calculate Lagrange multipliers. Putting the force on the atom to zero keeps them at their current position. If you need more information printed, you need to change the code. regards Juerg Hutter -------------------------------------------------------------- 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="lOSqbxvVBAAJ" rel="nofollow" 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="lOSqbxvVBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="lOSqbxvVBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> From: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="lOSqbxvVBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ar2...@gmail.com</a> Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="lOSqbxvVBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 12/04/2018 05:04PM Subject: [CP2K:11008] Re: Lagrange Multipliers 0 Hello, I know this is an old post, but I have the same issue and I haven't found any solution in this group. I manage to notice that all Lagrange multipliers are printed zero when I use Fixed Atoms as a constraint, but are printed normal when I constraint some Collective Variable. So, I'm starting to think that this is a bug of the program, because somewhere have to the information of the force acting on the fixed atoms (If I print the forces, are also zero). I will appreciate any help regarding this topic. Best regards, Alejandro. El miércoles, 27 de mayo de 2015, 10:21:38 (UTC-4), <a>brad...@gmail.com</a> escribió: Hello! I'm trying to calculate a PMF by integrating forces over a reaction coordinate defined by one interatomic distance (defined in the colvar/collective sections). For the attached input, I've turned off all other constraints for testing purposes. The Lagrange multiplier files print and, as expected, I get one number each for SHAKE and RATTLE, but they're both zero. What am I doing wrong? Thanks! -Brad -- 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="lOSqbxvVBAAJ" rel="nofollow" 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="lOSqbxvVBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" 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>