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
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed May 02 2007 - 06:07:38 PDT
