[DFTB-Plus-User] about zwitterionic Amino Acid

[Reinaldo Pis Diez]

Dear Zhenhao,

I made some calculations on zwitterions in the past and always found that
they tend to be unstable in the gas phase. You should include solvent
effects to stabilize them, but in this case you should change the program to
do your calcs.
Regards,

Reinaldo

2010/5/1 B.O.A xu <dirkbaoge at hotmail.com>

>  hello all dftb users
>
> Every time i put a zwitterionic amino acid into calculation, results always
> suggest that
> the ionized carboxyl group stripped off from the alpha-carbon.
>
> So ,what can i do in parameter settings to avoid this kind of error?
>
> Thx for the attention!
>
> Best,
>
> Zhenhao XU
> Department of Bioinformatics and Biostatistics
> School of Life Sciences and Biotechnology
> Shanghai Jiao Tong University
> D26-626, 800 Dongchuan Road, Minhang District Shanghai, 200240, China
>
>
>
>
>
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