On Wed, May 21, 2008 at 8:47 AM, Francesco Pietra <chiendarret.yahoo.com> wrote:
> I do not remember as I filled in the parameters for dftb in Amber9.
>
> Now, installed Amber10 (with only problems as to QMMM, which are being clarified), I wonder whether the directory
>
> $AMBERHOME/dat/slko
>
> has to be created. In the current installation $AMBERHOME/dat/ does not comprise slko.
It should have been created by the installation, since some files
(other than the SK parameters) are distributed with Amber10. However,
if the directory is not there, you should create it.
Notice that two files (DFTB DISPERSION.INP_ONCHSP and
CM3_PARAMETERS.DAT) were accidentally left out of the installation, so
you'll need to download those from the Amber webpage if you want to
run DFTB with dispersion or calculate CM3 charges.
Note also that the naming convention for the SK files has changed
before Amber10 release. They are now as [Atom1]-[Atm2].skf instead as
[atom1][atom2].spl as they were before. So, to use the old files in
Amber10 you'll need to rename them. For example, "co.spl" should be
renamed to "C-O.skf" and put into that directory.
Gustavo.
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Received on Sun May 25 2008 - 06:07:11 PDT
