[AMBER] /dat/slko DFTB files

From: Somaye Badieyan <badieyan.gmail.com>
Date: Sun, 17 Jul 2011 18:38:24 -0400

Dear Amber users,

I have received the DFTB parameters required for QM-MM simulation using this
level of theory. But when I checked the *slko* directory
(/usr/local/amber10/dat/slko), I found all that parameter files (C-C.skf,
C-O.skf, ...) are available there. I even check the content of files with
that ones I have received form DFTB.org and found that they are exactly the
same. So my question is, do I need to overwite the that files? or am I wrong
with the directory? I tried to run a minimization job using
qm_theory='DFTB', but the job stopped, since sander has not found the right
files (here it mentioned C-C.skf) in /dat/slko directory.

  Missing file:

  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, is using a different naming scheme,
  or that you just don't have it.

  These files are supposd to be located in the
  directory, and be named as <Atom1>-<Atom2>.skf,
  where <Atom1> and <Atom2> are the atomic symbols.

  Note that the integral table files needed for
  a DFTB calculation are not distributed with Amber.
  To obtain those files, you must point your browser to
  http://www.dftb.org and follow the instructions
  to obtain the parameter files.

  Also, you must make sure that the parameters for the
  atoms you are interested in exist. Due to the continuous
  development of new parameters, SANDER NO LONGER DOES
  THIS CHECK. Rather, Sander only checks for the
  presence of the parameter file.

 SANDER BOMB in subroutine qm2_dftb_check_slko_file <qm2_dftb_load_params.f>
 File not found.

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Received on Sun Jul 17 2011 - 16:00:02 PDT
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