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

Ben Hourahine benjamin.hourahine at strath.ac.uk
Wed Jun 8 11:16:09 CEST 2016

Hello Tim,

could you send an example of the input that causes this behaviour to me
off list? As Bálint mentions, the brace brackets are the standard
delimiters in DFTB_in.hsd, apart from some cases of string delimination
 ( <<< "File Name" ) .



On 08/06/16 09:49, Bálint Aradi wrote:
> 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
> scripts...
> Best regards,
>  Bálint
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