AMBER Archive (2008)

Subject: Re: AMBER: qmmm_DFTB problem

From: Gustavo Seabra (gustavo.seabra_at_gmail.com)
Date: Tue Jun 24 2008 - 09:31:15 CDT

Hi Frank,

The files you need are not distributed with Amber, for license
reasons. You can get them form the DFTB webpage
(http://www.dftb.org/). You will need to register as a DFTB user, then
you'll get access to the files. There are a number of different
parameter sets there.

HTH,
Gustavo.

On Tue, Jun 24, 2008 at 9:58 AM, Dr. Xiaofeng (Frank) Duan
<duanx.ctr_at_afrl.hpc.mil> wrote:
> Hi,
>
> I am not a Amber user but an application manager. I installed Amber10
> and tested it. I had following error while doing testing:
>
> export
> TESTsander=/app2/amberapp/platforms/linux.altix/amber10/exe/sander.MPI;
> make test.sander.DFTB
> make[1]: Entering directory
> `/aloe/app/amberapp/platforms/linux.altix/amber10/test'
> cd qmmm_DFTB/crambin_DFTB && ./Run.crambin
> DFTB SLKO files not found - Skipping Test...
>
> cd qmmm_DFTB/crambin_DFTB && ./Run.crambin_md_hot_start
> DFTB SLKO files not found - Skipping Test...
>
> I know there are some files are missing.
> Please tell me which files are missing and where they can be downloaded.
>
> Thanks!
>
> Frank Duan
> --
>
> Xiaofeng Frank Duan, Ph.D | Phone: 937-904-8310
> Sr. Scientific Systems Analyst | Fax: 937-656-9538
> Lockheed Martin / AFRL MSRC | Email: duanx_at_asc.hpc.mil
> Wright-Patterson AFB | URL: www.afrl.hpc.mil
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