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Hello!
This is more of a question than an issue.
Let's say we want to simulate a protein-ligand complex. For the protein we use the Amber forcefield and for the ligand GAFF. However, the ligand…
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Please read the [guide for contributing](https://github.com/Electroblob77/Wizardry/blob/1.12.2/CONTRIBUTING.md) before posting.
Minecraft versions: 1.12.2
Suggestion details: I always use this m…
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I've found two different issues.
With title "(How) Are Protein Forcefields Getting Better?" I end up with `slidedeck render` hanging.
With title "Are Protein Forcefields Getting Better?" I end up…
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`ElasticMaker` shouldn't use submaker as default factory otherwise `chgnet` will be required to be installed as dependency
https://github.com/materialsproject/atomate2/blob/313f8098d58e3afcebd89…
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The current Implementation of the phonon workflow works very well for crystalline structures and DFT. However, in the case of forcefields and larger structures without symmetry, a single job doing eve…
JaGeo updated
6 months ago
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There should be forcefields, possibly using rf (I think the standard ones should also use energy), which don't leak air, but entities can still go through them, similar to vines or grass.
This woul…
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Hi,
This could totally be an issue of me learning the wizarding world of forces/forcefields...
When I parameterize a protein/ligand ahead of time with amber, I can get the implicit solvent work…
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I ran into a problem where VIP (using RunVIP) was successful, but computing a valid speed profile using any of the end-speeds inside the interval obtained from VIP is failing.
(1) Running VIP starti…
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**Describe the feature**
Build a quasi-harmonic workflow on top of the EOS Maker.
- [ ] Reuse equation of state maker
- [ ] Adapt the optimizations to constant volume runs with flexible lattice…
JaGeo updated
2 months ago
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**Pack version**
1.0.3
**Describe the bug**
When Cheese spams forcefields and I try to right click one that looks like an invisible block, a crash happens.
**Expected behavior**
Forcefields s…