AMBER: Problem with SCC-DFTB parameter files

From: 한재범 <hanjb77.naver.com>
Date: Wed, 02 May 2007 13:55:03 +0900

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 &lt;qm2_dftb_load_params.f&gt;
 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 Wed May 02 2007 - 06:07:38 PDT
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