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Hello, I am trying to reproduce the tutorial from http://www.mdtutorials.com/gmx/lysozyme/index.html with GromacsWrapper.
I am stuck on the ionic addtion for charge neutrality, specifically:
```
g…
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```
/opt/hostedtoolcache/Python/3.9.17/x64/lib/python3.9/site-packages/gromacs/config.py:511: ResourceWarning: unclosed file
self.read_file(open(default_cfg))
```
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Hello, I am trying to follow the Gromacs tutorial "Lysozyme in water " ( http://www.mdtutorials.com/gmx/lysozyme/04_ions.html ). How can I add
ions using the GromacsWrapper. Thanks
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See, for example, https://github.com/Becksteinlab/GromacsWrapper/actions/runs/6191618372/job/16810197850#step:3:802
```
Warning: Error while loading conda entry point: conda-libmamba-solver (dlopen(…
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Hello,
I am trying to use GromacsWrapper to see attached file (generated by gromacs mindist tool).
I am doing the following (on a plain "python3" session run from the terminal)
```
>>> import…
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Starting this discussion topic here to track any relevant info in 1 thread:
Problem: Enspara in its current form cannot be installed on ARM machines including Macbooks with M1 chips. This is becau…
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Hi,
Is it possible to have a conda install of GromacsWrapper?
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```
___________________ ERROR collecting tests/test_utilities.py ___________________
ImportError while importing test module '/home/runner/work/GromacsWrapper/GromacsWrapper/tests/test_utilities.py'…
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### Solution to issue cannot be found in the documentation.
- [X] I checked the documentation.
### Issue
I got `undefined symbol: sqlite3_bind_blob64` with sqlite 3.43.
```
File "/home/…
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I download the offilne package dpgen, and sh command. beacues my serve is out of line. But when I conduct dpgen -h,which reminds that bash:dpgen: command not found... I don;t know how to activate. I …