[gmx-users] how to use the modified gromacs 4.5.5's temple

[Mark Abraham]

On 28/12/11, 杜波 <2008dubo at gmail.com> wrote:

> 
>  how to use gromacs 4.5.5's temple
>  Dear teacher,
>  i have already modify the code, and also make it.
> Attached is my modified code good. 
> 

 
As you will see in the template code's desc variable, the original version needs to be told about several groups of atoms for its operation. Apparently you haven't changed that, so it prompts the user to get those groups. Of course, if you don't use them, then you can just enter any old selection (see the examples it suggests exist).
 
Mark 
 

> 
> 
>  
> >> Dear teacher,
> >> how to use gromacs 4.5.5's  temple?
> >
> >I expect that it is not meant to be functional. It's meant to be a
> >template from which you can write functional code without having to work
> >too hard on making it work like GROMACS tools work.
> >
> >Mark
> >
> >>
> i make the temple successful! And when i run it (./template -f traj.xtc -s water.tpr -cutoff 2),
> the output like this:
> 
> 
> "
> Reading file water.tpr, VERSION 4.5.5 (single precision)
> Reading file water.tpr, VERSION 4.5.5 (single precision)
> 
> 
> Specify a reference selection:
> (one selection per line, 'help' for help)
> > help
> SELECTION HELP
> 
> 
> This program supports selections in addition to traditional index files.
> Please read the subtopic pages (available through "help topic") for more
> information. Explanation of command-line arguments for specifying selections
> can be found under the "cmdline" subtopic, and general selection syntax is
> described under "syntax". Available keywords can be found under "keywords",
> and concrete examples under "examples". Other subtopics give more details on
> certain aspects. "help all" prints the help for all subtopics.
> 
> 
> Available subtopics:
>   cmdline  syntax  positions  arithmetic  keywords  evaluation  limitations
>   examples
> >
> 
> 
> "
> 
> 
> thanks!!
> Regards,
> Bodu
> Department of Polymer Science and Engineering,
> School of Chemical Engineering and technology,
> Tianjin University, Weijin Road 92, Nankai District 300072,
> Tianjin City P. R. China
> Tel/Fax: +86-22-27404303 ; +8613820062885
> E-mail: 2008dubo at gmail.com ; dubo2008 at tju.edu.cn
> 
> 

 
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