Hi Jaebeom,
This message is generated when sander can't find the DFTB parameters in
the correct place. Where exactly did you place the files? According to
the output, they must be in
/usr/local/amber9-serial/dat/slko/
Which is inside *your* (redefined) AMBERHOME. Can you access these files
there?
Also, are you running it locally or in a remote computer/cluster? Is
there any chance that the computer you are running cannot access this
directory, or does not have read access to it?
Gustavo.
ÇÑÀç¹ü wrote:
> Hello, users.
>
> I want to use SCC-DFTB for QM/MM simulation, and I put the parameter files in $AMBERHOME/dat/slko directory.
> However, when I started my simulation, I encountered the error message as follows:
>
> --------------------------------------------------------------------------------
> 3.1 QM CALCULATION INFO
> --------------------------------------------------------------------------------
>
> QMMM: SINGLET STATE CALCULATION
> QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 8
> DFTB: Number of atom types = 3
>
> Parameter files:
> TYP (AT) TYP (AT) SK integral FILE
> | 1 1 (n ) 1 (n ) /usr/local/amber9-serial/dat/slko/nn.spl
> ****************************************************
> * !! A FILE NEEDED BY DFTB WAS NOT FOUND !! *
> ****************************************************
>
> Sander could not find the file containing the
> Slater-Koster integral tables needed. This means
> either that the file was placed in the wrong
> directory, or that you don't have it.
>
> These files are supposd to be located in the
> $(AMBERHOME)/dat/slko/
> directory.
>
> Notice that the integral table files needed for
> a DFTB calculation are not distributed with Amber.
> To obtain those files, you must fill and sign the
> license agreement found on the file:
>
> $(AMBERHOME)/doc/DFTB_license.pdf
>
> and fax/mail/e-mail it directly to:
>
> JunProf. Dr. Marcus Elstner
> Theoretical Physics
> University of Paderborn
> Pohlweg 55, Building N,
> 33098 Paderborn
> Germany
>
> E-Mail: elstner.phys.uni-paderborn.de
> Fax: +49-(0)5251-60-3435
>
>
> SANDER BOMB in subroutine qm2_dftb_check_slko_file <qm2_dftb_load_params.f>
> File not found.
> Exiting.
>
>
> The spl files are those sent by Dr. Elstner when my lab requested him for SCC-DFTB/MM simulation with CHARMM about two years ago, so I don't think that the spl files have problems. The computer that I used has also amber8, so I changed the directory of AMBERHOME into /usr/local/amber9-serial/ only for me. I want to know what to change and how to change the configuration of the computer.
>
> Thank you
> Jaebeom
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Received on Sun May 06 2007 - 06:07:05 PDT
