<div dir="ltr">Hi,<br><br>I would add a little bit to this.  In the tests/MC section, there is a regtest for HMC (hmc.inp).  I tested it with argon (using FIST) and water (using QS) and it worked perfectly.  However, a test with an ionic liquid gave strange results.  Therefore you should do some additional tests on your own to make sure you trust the results for your system before relying on it.<br><br>                     Cheers, Matt<br><br>On Wednesday, May 21, 2014 9:44:10 AM UTC+2, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>there are two MC implementations in CP2K. They have a different
<br>set of functionalities. See the regtests in ../tests/MC and
<br>../tests/TMC for input examples.
<br>MC simulations are difficult to run 'blck box'. Efficiency 
<br>requires tuning of many parameters and possible implementations
<br>of specialized moves.
<br>
<br>regards
<br>
<br>Juerg 
<br>------------------------------<wbr>------------------------------<wbr>--
<br>Juerg Hutter                        <wbr> Phone : ++41 44 635 4491
<br>Institut für Chemie C              FAX   : ++41 44 635 6838
<br>Universität Zürich                  E-<wbr>mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3Tb4Tts-iCMJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>------------------------------<wbr>------------------------------<wbr>---
<br>
<br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="3Tb4Tts-iCMJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: -----
<br>To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3Tb4Tts-iCMJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>From: August Melcher 
<br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="3Tb4Tts-iCMJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>
<br>Date: 05/20/2014 06:32AM
<br>Subject: [CP2K:5296] HMC Question
<br>
<br>Hello all,
<br>
<br>I'm interested in doing Hybrid Monte Carlo, using MD with empirical force fields to generate trial configurations for MC simulations using a density functional as the Hamiltonian. Is this functionality currently implemented in CP2K?
<br>
<br>Thanks,
<br>August  
<br>  -- 
<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="3Tb4Tts-iCMJ" 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="3Tb4Tts-iCMJ" 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>
<br></blockquote></div>