Not able to get the .data extension file using csg_map

[Sanjeet Singh]

Hi Christoph,

I wish to get the initial configuration file for coarse grain run using the following command:

csg_map --top topology.xml --trj TEST.data --cg PEO-10.xml --out PEO.data

But, it is giving me the following error:

an error occurred:
Error 'data' file format of file 'PEO.data' cannot be read or written

On the contrary, I am able to get the .dump, .gro, and .xyz extension files using the same command.

Is there any issue with the .data file?

I am following the spce ibi_lammps tutorial.

Thank you,

Sanjeet Kumar Singh

[Christoph Junghans]

On Tue, Sep 13, 2022 at 12:56 PM Sanjeet Singh <sanje...@gmail.com> wrote:
>
> Hi Christoph,
>
> I wish to get the initial configuration file for coarse grain run using the following command:
>
> csg_map --top topology.xml --trj TEST.data --cg PEO-10.xml --out PEO.data
>
> But, it is giving me the following error:
>
> an error occurred:
> Error 'data' file format of file 'PEO.data' cannot be read or written
>
> On the contrary, I am able to get the .dump, .gro, and .xyz extension files using the same command.
>
> Is there any issue with the .data file?

Yup, we don't have a data file writer, we can only write dump files.
(or the formats mentioned above)
But in your case a dump file should work as well.

Christoph

>
> I am following the spce ibi_lammps tutorial.
>
> Thank you,
>
> Sanjeet Kumar Singh
>

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Christoph Junghans
Web: http://www.compphys.de