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Hello everyone, and thank you @jewettaij for the creation of moltemplate, that is an amazing tool.
Recently, I was trying to use the provided OPLSAA .lt file to run some simulations, but I needed a…
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Hello,
I searched but I could not find an example run of lammps using the generated parameters.
Did I miss it ? If not could you provide an example with states what functions are used for each param…
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Opls was not able to find modules in your workspace.
When outside of GOPATH, gopls needs to know which modules you are working on.
You can fix this by opening your workspace to a folder inside a Go …
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Jorgensen WL and Schyman P, "Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents, JCTC 8, 3895-3901, 2012
... should it be done with probe preparation? (w…
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Dear developer,
I am using the OPLS-AA parameters from the file oplsaa.lt. May I ask for the improper dihedral X_X_003_004, which one should be the center atom?
 for atomtyping and parametrization
We need a somewha…
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Sometimes when loading the OPLSDA page, something fails on the backend and the CSV is deleted (or at least no longer available in the frontend).
Some snippets from the stack trace:
```
Traceback (m…
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There should be a way to have the following drop-in places:
- shell:
- [x] before the main test (already have it, called [`.ci/bl-specific.sh`](https://github.com/NSLS-II/profile-collection-ci/blo…
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Non-Method Features to add:
- [x] Rotation Matrix for PCA and ICA
- [ ] mean and std vectors from PCA, ICA and PCA L1
- [ ] Eigenvalues
- [ ] kernel Matrices for kPCA
- [ ] update documentation f…