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:
/dat/slko/C-C.skf
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
$(AMBERHOME)/dat/slko/
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.
Exiting.
Thanks
Somaye
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Received on Sun Jul 17 2011 - 16:00:02 PDT
