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I'm trying to implement temperature-dependent rate constants over a large, programatically constructed reaction network using the `ReactionSystem` API. One way I thought this might be possible was by …
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### My Question is...
is gmx_mmpbsa able to read input files from charmm-gui ? I have used amberf f14SB forcefield for protein and gaff2 for ligand, I tried to do calculations with protein 3htb wit…
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Hi,
I am running some big global 3D shell models (which ran fine in 2D) which are running fine until a certain time step (966) and then the code resumes from Timestep 900 snapshot. This then happen…
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[dummy issue will expand tomorrow, but needed it to reference]
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## Description
When implementing a sphere wall into a grand canonical script, the wall is not accounting for the insertion and deletion moves.
## Script
```python
ext_wall = hpmc.field.wall(m…
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We need to decide what molecules to include in the first version of the dataset. Here is the current proposal based on the most recent meeting.
- Enamine building blocks
- The full set is much …
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Dear nequip developers,
We recently started training a model on a copper formate system. In essence, it was similar to the system you described in the nequip paper (48 Copper atoms and 1 formate mo…
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Please check these boxes before submitting your issue, thank you!
- [x] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [x] if you are installing from the…
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The following is a list of theory section notes that should be fleshed out into a full docs section. I think the main parts of the workflow are well described in the docs already so I have mainly focu…
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```
[enchant]>put my simple burin in my traveling bag
You put your burin in your traveling bag.
>
[enchant]>get my imbuement rod
You are already holding that.
>
[enchant]>wave imbuement r…