M. L. Dodson wrote:
> On Tuesday 01 May 2007 23:55, ??? 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
>>
>
> Are the internal formats of the files the same for AMBER and
> CHARMM? An earlier posting to the lists indicated that they were
> different, I believe. If so, that might be the source of the
> error.
>
> Bud Dodson
>
There should be no difference in the files. The Slater-Koster integral
files are distributed for DFTB by Marcus Elstner and from www.dftb.org,
and should not depend on the implementation.
The only difference is that the files from www.dftb.org have a different
naming scheme and an extra xml session describing the parameters, how
they were obtained, citing literature, etc., and the next version of
Amber will use this new naming scheme. (The xml session is ignored.)
However, Jaebeom indicated that he is using the *.spl files, which are
the original ones and the ones used by Amber 9, so this should not be
the problem.
Gustavo.
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Received on Sun May 06 2007 - 06:07:08 PDT
