<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Thanks very much! Great. That sounds really useful.<div><br><div>If I would like to run CP2K via the f77_interface, how should I compile CP2K as a library?</div><div>Regards,</div><div><br></div><div>Csilla</div><div><br><div><div>On 13 May 2008, at 14:20, Teodoro Laino wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "> Anyway if you succeeded to build the topology (with the internal topology creator) at least<div>once, you can always dump a PSF (see section DUMP_PSF) and use the PSF for the whole set</div><div>of other calculations..</div><div><br class="webkit-block-placeholder"></div><div>Teo</div><div><br><div><div>On 13 May 2008, at 15:14, Fawzi Mohamed wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="3" style="font: 12.0px Helvetica">Any of these solutions let you calculate the topology just once (so <span class="Apple-converted-space"> </span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="3" style="font: 12.0px Helvetica">maybe even the internal topology builder can cope with it), and then <span class="Apple-converted-space"> </span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font face="Helvetica" size="3" style="font: 12.0px Helvetica">change coordinates and get updated energy/forces.</font></div> </blockquote></div><br></div><br> <br> </div><br></blockquote></div><br></div></div></body></html>