On Sep 30, 2010, at 3:49 PM, Masoud Nahali wrote: > > Dear Prof. Stefano Baroni and Vega Lew > > > ** shows the step in which the energy rises. I don't think that these points > indicate a TS or something like that since one may see such points through > any optimization procedure; am I correct ?
Yes. Let me rephrase my previous statement: if you can reach B from A through an overdumped dynamics (which is equivalent to a smooth steepest-descent minimization), then there is non energy barrier. allegedly smarter minimization algorithms can occasionally incur energy bumps. SB --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101002/946c1789/attachment-0001.htm
