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New page: go back to Main Page, Computational Resources, Chemistry & More, Group Pages *How make easily a NEB: It is necessary have the Initial State (IS) and the Final State (F... |
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It is necessary have the Initial State (IS) and the Final State (FS), and the vtstscripts from Austin group (http://theory.cm.utexas.edu/vtsttools/scripts/): | It is necessary have the Initial State (IS) and the Final State (FS), and the vtstscripts from Austin group (http://theory.cm.utexas.edu/vtsttools/scripts/): | ||
Initially, copy the CONTCAR of IS and FS to the NEB's directory: | |||
#> cp ../dir_initial_position/CONTCAR POS1 | |||
#> cp ../dir_final_position/CONTCAR POS2 | |||
#> | #> nebmake.pl POS1 POS2 #IMAGES | ||
#> | #> nebmovie.pl | ||
#> molden movie.xyz | |||
#> molden movie.xyz | |||
Revision as of 16:32, 6 April 2011
go back to Main Page, Computational Resources, Chemistry & More, Group Pages
- How make easily a NEB:
It is necessary have the Initial State (IS) and the Final State (FS), and the vtstscripts from Austin group (http://theory.cm.utexas.edu/vtsttools/scripts/):
Initially, copy the CONTCAR of IS and FS to the NEB's directory:
#> cp ../dir_initial_position/CONTCAR POS1
#> cp ../dir_final_position/CONTCAR POS2
#> nebmake.pl POS1 POS2 #IMAGES
#> nebmovie.pl
#> molden movie.xyz