Hi Jinfeng,
Sorry it took me longer to respond bet in case you still have the question, here it goes:
> Em 25 de mar de 2016, à(s) 11:55, Jinfeng Huang <wwsshhjjff00.163.com> escreveu:
>
> Dear Gustavo Seabra, Thanks for your replying.
> - My operate system is Ubuntu 10.10.
> -The parameters I use are from the dftb official website is 3ob (DFTB3 files for bio and organic molecules).
The 3ob parameters are *NOT* compatible with the SCC-DFTB conde in Amber. Those are for the 3rd-order DFTB code, which is available in the DFTB+ program.
For the parameters compatible with the SCC-DFTB code in Amber, please use the “mio” parameter set, and parameters compatible with it. The Amber tests were made with the “vanilla” mio set.
Best regards,
Gustavo.
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Received on Wed Apr 06 2016 - 07:30:03 PDT
