<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Hi,<div><br class="webkit-block-placeholder"></div><div>in the example you posted you've 1 constraint and in the lagrangian multipliers file you will find one number for SHAKE and</div><div>one for RATTLE... maybe I didn't understand your question but to me looks ok..</div><div><br class="webkit-block-placeholder"></div><div>Regarding the thermostat.. The region MASSIVE does not work with constraints.</div><div>CP2K should print a clear message about that. Don't you get the error message?</div><div><br></div><div>Teo</div><div><br><div><div>On 16 Jan 2008, at 17:33, xiaoliang wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Actually the distance between two centers of mass are fixed. In the</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">*.LagrangeMultLog file, Rattle and Shake lagrange multiplier are both</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">printed out.</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">like:</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Shake<span class="Apple-converted-space"> </span>Lagrangian Multipliers: <span class="Apple-converted-space"> </span>2.798220972</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Rattle Lagrangian Multipliers:<span class="Apple-converted-space"> </span>-2.890137362</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px; font: 12.0px Helvetica; min-height: 14.0px"><br></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Other question is that when I run constrained MD, it seems that the</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">REGION in THERMOSTAT section can not be set to MASSIVE.</font></p> </blockquote></div><br></div></body></html>