[DFTB-Plus-User] Switch from brackets to quotations

Bálint Aradi aradi at uni-bremen.de
Wed Jun 8 10:49:36 CEST 2016

Dear Tim,

> I have been trying to run a molecular dynamics simulation using the
> latest release of DFTB+ for Linux.  I have used some available online
> scripts as templates for the input and have used suggested scripts from
> other users via my previous thread on this server.  However, each time I
> use a script with the enclosures {  }, I am asked by an error message to
> switch from {  } to ‘  ‘ notation.  However, when I try to run it that
> way, I receive error messages that imply that the program is unable to
> tell which ‘ is the open and which is the close for any set of enclosed
> parameters where one enclosure is inside of another.  Has anyone out
> there had any experience with converting from {  } parenthetical
> expressions to ‘  ‘ and know what I might be missing?

Not sure which script you mean, but for sure, the DFTB+ input needs
correctly paired curly braces. I find it rather strange, if a script
requires you to convert them to apostrophe. What is the purpose of your
script? Maybe the task can be also done in other ways using less strange

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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