[DFTB-Plus-User] Appending atomic gross charges during MD run

Lukas Cvitkovich l.cvitkovich at gmail.com
Sun Jan 3 13:28:21 CET 2021


Dear DFTB+ users,

I would like to analyze the atomic gross charges during an MD run. The 
MD itself already works well.
The only problem i have is that the file 'detailed.out' is overwritten 
at each step.
Is there a option to append the information of all steps to this file? 
Or do you happen to have another solution to my problem?

Thank you! Any help is appreciated.

Best,
Lukas


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