<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Let me clarify this point. At the mometn the stress tensor is debugged and works for FIST and GPW.<div><br class="webkit-block-placeholder"></div><div>GAPW, QMMM, SE, KG: not working (i.e. the stress tensor gives wrong numbers)</div><div><br class="webkit-block-placeholder"></div><div>In principle DFTB should work but as Juerg said right now it should be tested.</div><div><br class="webkit-block-placeholder"></div><div>Teo<br><div><br><div><div>On 6 Dec 2007, at 17:22, Axel 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">you want to use. last time i checked, not all did support</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">computation of the stress tensor and thus NPT would not work.</font></p> </blockquote></div><br></div></div></body></html>