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

[Ben Hourahine]

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" ) .

Regards

Ben

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
> 
> 
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> 

-- 

      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/14 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263