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well.. because she wants to exploit the very powerful and reliable topology constructor of CP2K.<div>I can understand her ;-) LOL</div><div><br class="webkit-block-placeholder"></div><div>Teo</div><div><br><div><div>On 7 May 2008, at 19:00, 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">i'm a bit confused as to why you want to manually enter</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">all the topology parameters? why don't you just use a</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">tool like psfgen from VMD/NAMD to build a .psf file that</font></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">contains all the information more or less automatically?</font></p> </blockquote></div><br></div></body></html>