On Mon, 13 Oct 2008, Nguyen Ngoc Ha wrote: NNH> It's a reaction H2+H = H+H2, the reaction chosen to be test but please note that phase_space = coarse-grained. NNH> > Why are you fixing the middle atom? I believe in this NNH> > example you don't NNH> > need to fix any atom (I assume its a reaction H2+H = H+H2, NNH> > right?).
NNH> Tone, you are right, before posting I've tested all case with or NNH> without any kind of constraints but I couldn't get any result. because you cannot combine meta-dynamics with SMD (or NEB). for details have a look at Modules/read_cards.f90 the code chokes on the "first_image" lines which has only 1 column istead of the expected 4, 7 (or 8 in case if SIC) columns. axel. NNH> NNH> Thank you for your help, NNH> NNH> Nguyen, Ngoc Ha NNH> Hanoi National University of Education NNH> Faculty of Chemistry NNH> Department of Physical Chemistry NNH> Tel: Office: 04/8330842 NNH> Home: 04/7891674 NNH> Mobile: 0989133436 NNH> NNH> NNH> NNH> NNH> NNH> NNH> _______________________________________________ NNH> Pw_forum mailing list NNH> Pw_forum at pwscf.org NNH> http://www.democritos.it/mailman/listinfo/pw_forum NNH> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.