Updating hoomd examples

[Mike Henry]

I'm working on updating the VOTCA CSG examples to work with python3 and hoomd 2.x. From my understanding of the examples, I just need to update the scripts python scripts like "spce/ibi_hoomd-blue/spce.py" in the csg-tutorials repository and change the hoomd invocation command to "python3", since it looks like most of the VOTCA CSG internals are agnostic to the MD engine since it uses gromacs .gro files for the IO?

Thanks!

Mike

[Christoph Junghans]

Mike,

On Thu, May 16, 2019 at 12:32 PM Mike Henry <mike...@boisestate.edu> wrote:
>
> I'm working on updating the VOTCA CSG examples to work with python3 and hoomd 2.x. From my understanding of the examples, I just need to update the scripts python scripts like "spce/ibi_hoomd-blue/spce.py" in the csg-tutorials repository and change the hoomd invocation command to "python3", since it looks like most of the VOTCA CSG internals are agnostic to the MD engine since it uses gromacs .gro files for the IO?

Yes, please send us a pull request on github at:
https://github.com/votca/csg-tutorials/pulls
I am happy to point you in the right direction if you have any questions!

The main reason I used .gro files as input for hoomd in the past was
that it was easy to parse. If you want to use a hoomd-specific
text-based input file, please let go ahead.

Christoph
>
> Thanks!
> Mike
>
> --
> You received this message because you are subscribed to the Google Groups "votca" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
> To post to this group, send email to vo...@googlegroups.com.
> Visit this group at https://groups.google.com/group/votca.
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/e45cd376-ff72-4366-8f2b-722f4a24cd2f%40googlegroups.com.
> For more options, visit https://groups.google.com/d/optout.



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