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With gromacs 5.1 comes the disappearance of the use of gromacs tools on their own. For example, `trjconv` now must be called with `gmx trjconv`. What changes need to happen to the library to make thi…
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Running `mdpow-ghy DIR` fails with
```
Traceback (most recent call last):
File "/nfs/homes2/oliver/.local/bin/mdpow-ghyd", line 6, in
exec(compile(open(__file__).read(), __file__, 'exec'))
F…
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Original started on [discussion board](https://groups.google.com/forum/#!topic/mdnalysis-devel/GosDfFrvMp8)
It would be nice if we could add arbitrary data to run alongside a trajectory, so..
``` py…
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I'm in python2.7 and in my normal conda environment, I'm getting this issue after just installing `anaconda-client` and `anaconda-build` for the first time via conda:
```
$ anaconda -h
Traceback (mos…
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Why are we building docs in the repo when [readthedocs](https://readthedocs.org/) can host them for us?
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I'm trying to read an ITP file, like here:
http://becksteinlab.github.io/GromacsWrapper/gromacs/core/fileformats/itp.html
And I get:
```
In [1]: import gromacs
In [2]: gromacs.fileformats
---------…
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For the GROMACS plugin, we currently only concern ourselves with the `.top` and `.gro` and use a generic `.mdp` file to do our testing.
It may be useful to add functionality to write these files to m…
ctk3b updated
9 years ago
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Once the repository has been moved to GitHub (Issue #223), we need to devise a workflow that allows us to publish the html docs as a gh-pages branch in the repository.
It is important that there's a …
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```
In order to work seamlessly with Gromacs it should be possible to use the
Gromacs binary [http://wiki.gromacs.org/index.php/.tpr_File tpr] file as
the basis of the topology.
```
Original issue r…
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```
Google announced that they will shutdown Googlecode
http://google-opensource.blogspot.com/2015/03/farewell-to-google-code.html (as
also reported on Ars Technica [1]). The service including all c…