AMBER Archive (2007)

Subject: Re: AMBER: QM/MM-DRFTB

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Mon May 21 2007 - 10:43:43 CDT

¹Ú¹ÎÈñ wrote:
> Dear. AMBER users
>
> I bought AMBER 9 program for using QM/MM calculation. Especially I'm interesting for DFTB.
> I know that I need to have parameter files that are distributed by Marcus Elstner to run QM/MM callculations using DFTB.
> So I sent e-mail to Marcus Elstner two times, also I sent fax and air mail 3 weeks ago.
> Until now he didn't reply anything.
>
> What can I do now?
> I'm looking forward to your reply.
Hello,

I'll try to contact him myself to check what is the problem. Can you
tell me which e-mail are you writing to? I know that he recently moved
to a different university, and maybe he is not getting the mail
forwarded anymore...

Meanwhile, another option is for you to go to http://www.dftb.org. The
parameter files are all available for download there, but you may have
to register first. If you choose to do that, notice that you will need
to rename the files, because the files in dftb.org follow a different
naming convention than the original dftb program but, other than that,
they all work just fine.

Gustavo.
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