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I’m trying to integrate C++ libtoch to load a model into my application. My application does many CUDA staff before I load the model with libtorch. Thus, the CUDA context has already been created.
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I noticed that while the `TorchForce` supports `addGlobalParameter`, it doesn't have `getNumGlobalParameters` or `getGlobalParameterName`. Is it possible these could be added? or is there a way to wra…
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I am new to openmmtools and I try to perform a Hamiltonian-exchange MD with customized standard in determining the probability of acceptance.
For example, I want to add a residue-residue distance …
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Dear all,
I have noticed a problem when adding hydrogens to a structure resolved in Xray and pre-processed with Maestro. Sadly I cannot share the details of the structure but here is a snapshot of …
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Hello!
I am a bit new to MD, so I might be asking for something extraordinarily simple or impossible. So far I have been doing all-atom simulations with openMM in a membrane protein. They look all …
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[The Colab notebook has an error](https://colab.research.google.com/github/deepmind/alphafold/blob/main/notebooks/AlphaFold.ipynb), likely due to a Python version mismatch.
When `pbar` reaches 17%,…
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Right now, the SmallMoleculeProposalEngine does not correctly respect protonation states, due to code that converts the OpenMM topology to an oemol (will raise issue there).
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i get an error when trying to calculate the hessian. it works fine with the usual code, but breaks when i import gpu4pyscf.
regular pySCF:
```python
In [1]: from pyscf import gto
...: from …
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I've been working with the replica exchange module, trying to run standard temperature REMD. I set up an OpenMM script using the proposed format here: [openmmtools--Missing feature for Replica Exchang…