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Hi,
I got a new update on my Luxtronik (manufacturer "Alpha Innotec") with software version 3.88.0 (I saw 3.88.1 is alread released for my installed type). I also used the old version of python-lu…
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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 was running the following input as a test:
```set memory 4GB
molecule {
0 3
O -0.5974387171 -0.0000000000 0.0000000000
O 0.5974387171 0.0000000000 0.0000000000
}
set {
…
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In line with the overall [API proposal](http://alchemlyb.readthedocs.io/en/latest/api_proposal.html), we want to have parsers for each of the major MD engines, and eventually have coverage for all of …
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**Is your feature request related to a problem? Please describe.**
I'd like to get the gradients for every step during a geometry optimization
**Describe the solution you'd like**
`xtb input.xyz …
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When I run the FM1 tutorial example with the following execution:
```
(sire) spadavec@Crandall:~/itx/sire_example/ligandswap$ ligandswap -t0 rec_fmc.top -c0 fmc.30.crd -l0 FM1 -t1 rec_cti.top -c1…
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Hey, I really like your work on rank-collapse, and I am trying to understand the way the Dirichlet energy and rank_diff are calculated for each layer for each GNN.
From looking at the code, I under…
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Hi, I recently started trying this repo and found it really cool!
I have managed to run the example in `examples/example_scripts/train_model/` on some data and would like to use the final model to e…
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### Name
System Advisor Model (SAM)
### Screenshots
### Focus Topic
Techno-econom…
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In keeping my sanity, I'd like to make the nonbonded lambda scheduling a bit more flexible than the rather rigid structure that we have right now. I'm really getting tired of managing multi-stage setu…