thanks - SB On Jul 14, 2010, at 5:36 PM, Norbert Nemec wrote:
> Hi there, > > in case someone is curious about the commits I just checked in. Apart from > some cleanup and some better logging output, I changed the internal handling > of angle constraints: > > Planar and and torsion angles used to be handled internally by their cosine. > This had caused a problem for angles of 0 or 180 degree, where the derivative > of the constraint would become zero and the constraint could not be enforced > correctly. Specifically, this caused problems for planar benzene molecules > that I tried to constrain. > > With my change, the constraints are now internally handled as angle, the > torsion angle as signed angle. It works beautifully for my test case. I > adjusted the metadynamics code, otherwise, no code seems to be affected. > > For the user, there should be no difference except in the case that someone > would have explicitly specified torsion angles with incorrect sign in the > input file. I doubt that anyone would do that... > > Greetings, > Norbert > -- > GMX DSL: Internet-, Telefon- und Handy-Flat ab 19,99 EUR/mtl. > Bis zu 150 EUR Startguthaben inklusive! http://portal.gmx.net/de/go/dsl > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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/20100715/33a0a905/attachment-0001.htm
