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In the OpenMM OpenEye stack, there's now support for roundtripping molecules from OEMol to OpenMM and back (see https://github.com/open-forcefield-group/openforcefield/issues/47#issuecomment-309589618…
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The `forcefield_generators` methods like `generateOEMolFromTopologyResidue` have been deprecated and replaced with more methods from https://github.com/oess/oeommtools
This isn't yet available in `…
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1. get forcefield projectors
2. click a tile with one
3. click the same tile with a second projector
4. do this with 40 of them
5. ????
imsxz updated
5 years ago
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Hi @reskyner,
clearly, my brain went a bit mush, you are ok with a simple example of a script that can run a parametrisation, equilibration and production run or something along those lines right? …
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### Description
The torsion parameter for the torsion angle of pattern >C-N-N=N- is missing.
### Output
The files are provided in the attachments below.
```
$python debug.py
Traceback (most re…
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## Version of Advanced Rocketry
1.4.1.-1
## Have you verified this is an issue in the latest unstable build
N/A
## Version of LibVulpes
0.3.0.-44
## Version of Minecraft
1.12.2
## Crash report…
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The `FFAllAngleGeometryEngine` proposals work like this:
Assume we have a topological torsion connected like:
A--B--C--D
and we are trying to propose a position for atom D. It's not necessari…
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Now that there is support for other forcefields, it would be nice to have a Buckingham potential
arm61 updated
5 years ago
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Atom order is important in the definition of improper dihedral parameters. In order to be able to convert between formats we need to be consistent in how they are loaded in to Sire, or provide a means…
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proposed changes:
* `simulator.scheme` -> `simulator.integrator`