[Pw_forum] String method example?

[Axel Kohlmeyer]

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>       
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NNH> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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