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Protege allows to name an entity with a hyphen, like so: `Pre_Post-Processing_Atomistic`.
However, in the python code, this oclass will not be accessible because hyphens are not allowed according to …
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From what I know even after setting:
```python
structure.add_tag(selective_dynamics=[True, True, True])
```
`selective_dynamics` does not appear in the tab completion list, even though it can …
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Hi! I'm trying to use SchNet for modeling extended, periodic systems and have two questions regarding the use of SchNetPack in this case:
1. is SchNet size extensible - i.e. if I train on a system…
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I find Dask very useful, and would like to use it to accelerate some pytorch models I am working on. A function to be accelerated would be the `forward()` function. I started doing some tests, but I g…
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Hi,
When I run the model, it raised an error:
`AttributeError: 'AtomwiseWithProcessing' object has no attribute 'stress'`
I look into `schnetpack.atomistic.AtomisticModel` and it will check st…
wxx07 updated
3 years ago
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**Summary**
fix property/atom allows the addition of integer and floating-point per atom vectors. Can this be extended to short strings with no spaces?
**Detailed Description**
For atomistic…
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**Expected behavior**
My expected behaviour if is that if I select a residue in `gmx make_ndx` by residue number 1, and I select a residue with `u.select_atoms('resid 1')`, they give me the same re…
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Dear APBS community,
I would like to know if APBS can be used with coarse-grained protein structures (for example protein models with one pseudo-atom per residue) for which I know the relevant quan…
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This issue is an offshoot of #385 which I'm using to document a number of questions about the data structures in GMSO. I took a brief look at GMSO's core this morning, and here are my somewhat organiz…
vyasr updated
3 years ago
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Seems like a recent commit broke the evaluation of the repulsion energy, here is a failing case that worked for me some time ago.
#### Version
Tested with master (a4e65b65da71b61a866a42ec7964997…