<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Shihao.<div><br></div><div>In principle it should work (I don't see technical problems compared to the ones that I see if one is applying massive termostats with constraints!) if the two molecules (on which you apply constraints) are in the same thermostat region.</div><div><br></div><div>If you want help you need to provide a self-contained file which in principle should work but that does not.</div><div>The file should be based possibly on Fist (this possible bug does not depend on the way you compute forces/energies).</div><div>It is enough two molecules (water?!) : you define one thermostat region (both molecules) and also a constraint between them.</div><div><br></div><div>Once you have this input ready, please come back and I will look into it.</div><div>Regards,</div><div>Teo</div><div><br></div><div><div><div>On 24 Jan 2010, at 19:42, shihao 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"><span class="Apple-converted-space"> </span>&THERMOSTAT</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>TYPE <span class="Apple-converted-space"> </span>NOSE</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>REGION <span class="Apple-converted-space"> </span>DEFINED</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>&NOSE</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>LENGTH <span class="Apple-converted-space"> </span>3</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>YOSHIDA<span class="Apple-converted-space"> </span>3</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>TIMECON<span class="Apple-converted-space"> </span>100</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>MTS<span class="Apple-converted-space"> </span>2</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>&END NOSE</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>@INCLUDE run_${REPLICA}_cp2k.tr1</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica"><span class="Apple-converted-space"> </span>&END THERMOSTAT</font></p> </blockquote></div><br></div></body></html>