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When I use `gromacs.setup.energy_minimize()` or `gromacs.setup.MD()`, I get the following error:
```
Program: gmx grompp, version 2023.1
Source file: src/gromacs/commandline/cmdlineparser.cpp…
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As pointed out in PR #164 , the `edit_mdp()` function should use the MDP parser.
This would also reduce extremely cryptic errors such as `gmx grompp: -include is not an option`, which happens when …
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**Is your feature request related to a problem? Please describe.**
I need to align by the maximum common substructure.
**Describe the solution you'd like**
*Corrected code:*
```python
def mc…
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Currently, maxwarn option can be set up only for FEP (see #113). We need that user can change it in all steps (via the `runinput.yml` file), so this option should also be implemented in EM, MD_relaxed…
iorga updated
3 years ago
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Related to https://github.com/Becksteinlab/MDPOW/pull/174
In gromacs, one can add a specific number of ions by using keywords nn and np.
But in gromacs wrapper `solvate` function, ions only can be …
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The problem: `.names` doubles after interacting with `pickle`, `cPickle` and `dill`.
How to reproduce ([test.txt](https://github.com/Becksteinlab/GromacsWrapper/files/6217259/test.txt)):
```pyth…
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### Comment:
@njzjz can you please add me to maintainers so that I can help with getting packages out quickly (eg for 0.9.0 https://github.com/Becksteinlab/GromacsWrapper/issues/281 )
(For context…
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It would be good to make the timeseries module something independent, which is installed automatically by a conda install. timeseries would be better as a standalone.
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Release new minor release (change in Python and GROMACS support and a bunch of fixes).
- [x] CHANGELOG updated
- [x] GitHub release
- [x] PyPi
- [x] conda-forge
- [x] announcement
This relea…
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The latest Python release 3.12 no longer has a pkg_resources module by default, and this module is need for the cli via the panoptes client package.
From the [Whats new in Python 3.12](https://docs…