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At the moment there is no script available to calculate free energies from BAR runs. This is essential. If we need to call `g_bar` then that's ok but it must be wrapped in a `mdpow-*` script and fit i…
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Hi all
After using the package with python3.5, and activating the 'capture_output' variable to store the output in a file, I got an error about the use of the function 'file', which is not implemen…
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File `fileformats/xvg.py` has `func_name` which was replaced with `func.__name__` in python 3.0.
I thought it would be safer to run 2to3 on all files so I ran
`2to3 -w ./*`
in `~/anaconda3/lib/p…
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This patch fixes it
```--- a/setup.py.old 2020-06-06 21:50:25.432740405 +0200
+++ b/setup.py 2020-06-06 21:50:43.109010442 +0200
@@ -35,7 +35,7 @@
'Topic :: Scientific/Engineer…
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Hi,
I am a new Gromacs user and came across your package which has the potential to be very useful to me. Unfortunately, I have had problems using MDPOW. I'm pretty sure Gromacs is installed proper…
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It would be useful to have a simple text editor tool in Galaxy. For example, I'm working on developing molecular dynamics tools on usegalaxy.eu; these tools use config files which often need to be mod…
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I'm trying to run the package on quite an unusual molecule and I thought that my .itp file was correct, however, I am starting to doubt this.
When I run:
```
mdpow-equilibrium --solvent water runin…
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ConfigParser.MissingSectionHeaderError: File contains no section headers.
file: /home/poojitharamachandra/.gromacswrapper.cfg, line: 1
'404: Not Found\n'
this issue persists in both gromacswrappe…
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Hi All,
I am trying to build an automated workflow of my MD project.
In the data processing steps, is there a way to handle interactive options? i.e., in the gromacs.energy() function, how to chose …
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Make the MDPOW Travis setup similar to the one we use for GromacsWrapper https://github.com/Becksteinlab/GromacsWrapper/blob/master/.travis.yml
- do not use Becksteinlab Gromacs but the one from cond…