Batch dehydrogenation: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Scripts for VASP]] or [[VASP]] | |||
This program removes one atom from a molecular chain, elongating a bond to make the initial guess of a transition state. It is specially thinked for dehydrogenation reactions. This program is helpful when coupled with the Improved Dimer Method. Couple this program with a script that generates for you the temporal input files you need and move the output to the corresponding POSCARs in the desired folder. | This program removes one atom from a molecular chain, elongating a bond to make the initial guess of a transition state. It is specially thinked for dehydrogenation reactions. This program is helpful when coupled with the Improved Dimer Method. Couple this program with a script that generates for you the temporal input files you need and move the output to the corresponding POSCARs in the desired folder. | ||
Please see instructions in the [[Media:breaker.tgz | Please see instructions in the [[Media:breaker.tgz|breaker.tgz]], and execute the example before further using. | ||
Golder rules | Golder rules to make your scripts: | ||
Think at least 5 different ways to do it, and then choose the better, simpler, more elegant. | Think at least 5 different ways to do it, and then choose the better, simpler, more elegant. | ||
Your initial idea is probably a very bad one. | Your initial idea is probably a very bad one. | ||
Use labels wisely. | |||
Think, then do. | Think, then do. | ||
Latest revision as of 11:12, 7 May 2015
go back to Main Page, Computational Resources, Scripts, Scripts for VASP or VASP
This program removes one atom from a molecular chain, elongating a bond to make the initial guess of a transition state. It is specially thinked for dehydrogenation reactions. This program is helpful when coupled with the Improved Dimer Method. Couple this program with a script that generates for you the temporal input files you need and move the output to the corresponding POSCARs in the desired folder.
Please see instructions in the breaker.tgz, and execute the example before further using.
Golder rules to make your scripts:
Think at least 5 different ways to do it, and then choose the better, simpler, more elegant. Your initial idea is probably a very bad one. Use labels wisely. Think, then do.