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Right now, the mesh generation uses parallel Marching Cubes.
There's a reference implementation of parallel flying edges (outside of VTK) here:
https://github.com/sandialabs/miniIsosurface/blob/ma…
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Dear Editors,
I am Xiyuan Wang, the first author of [wang22d](https://github.com/mlresearch/v198/tree/gh-pages/wang22d), "Graph Neural Network with Local Frame for Molecular Potential Energy Su…
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### Team Name:
Qanything
### Project Description:
The potential energy surface (PES) of a molecular system describes its energy in terms of geometric parameters such as internuclear distanc…
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Hi,
I'd like to use charge flux model as implemented for AMOEBA in the FF that I am working on.
Is this implemented in OpenMM? That's the impression I got from the paper but I wasn't able to locate …
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When running the get_interface_metrics.py? I get the following error
sh: /software/rosetta/DAlphaBall.gcc: No such file or directory
sh: /software/rosetta/DAlphaBall.gcc: No such file or directory…
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reported by: @CloudyLex
```
Title:
The Formation of Molecular Hydrogen on Silicate Dust Analogs: The Rotational
Distribution
Authors:
Gavilan, L.; Lemaire, J. L.; Vidali, G.; Sabri, T.; Jæger, C…
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I have just read the paper cited at the end, and it convinced me about the potential of monolinks as a source of experimental information regarding surface accessibility. As suggested there, this may …
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The following operation got stuck forever:
```python
In [1]: from OgreInterface.generate import SurfaceGenerator
In [2]: substrate="C_2N_mp-2718.cif"
In [3]: subs = SurfaceGenerator.from_file(…
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**Describe the problem**
It would be great to add the large molecule fluorescent protein task introduced [here](https://arxiv.org/abs/2203.12742) as a molecular generation oracle. Code is available […
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### Details
Running molecular dynamics simulations of Ti(0001) surface under NVT ensemble using Abacus software. The total timestep is set to 500 steps, but the simulation unexpectedly terminates aft…