<html><body 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"><p style="margin: 0.0px 0.0px 0.0px 0.0px"><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></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><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></p> <p style="margin: 0.0px 0.0px 0.0px 0.0px"><font face="Helvetica" size="3" style="font: 12.0px Helvetica">change coordinates and get updated energy/forces.</font></p> </blockquote></div><br></div></body></html>