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

[Sharma SRK Chaitanya Yamijala]

The 5th column of the geom.out.xyz file contains charges on each atom at
each nuclear time step.

HTH,
Thanks,
Sharma.

On Sun, Jan 3, 2021 at 5:58 PM Lukas Cvitkovich <l.cvitkovich at gmail.com>
wrote:

> 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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-- 
Thanks,
Chaitanya.

-------------------------
Sent from my phone.
Excuse me, if there are any typos.
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