[DFTB-Plus-User] keeping charges on selected atoms constant

[Ben Hourahine]

Dear Jakub,

could you explain what are you trying to simulate? As Bálint mentioned, 
there are several
ways to make this type of constraint, but these are not in the standard 
code, in part as
it requires some care to make sure the results of such constraints are 
meaningful.

Regards

Ben

On 29/10/12 23:24, Jakub Kaminski wrote:
> Dear all,
>
> is there a possibility in DFTB+ to perform calculations where I assign initial charges to some atoms and keep them frozen during SCC iterations, while optimizing remaining charges in the system? Maybe I overlooked, but I don't see such an option in manual.
>
> Best regards,
> Jakub Kaminski
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      Dr. B. Hourahine, SUPA, Department of Physics,
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