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Hello,
I have seen literature regarding the implementation of SHARC surface hopping simulations to describe ISC dynamics of nucleobases and small molecules. Can the methodology be applied to describe…
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My timings are looking like this:
full matrix generation: 0.9805660247802734
Once I have this matrix, generating the eigensystem using numpy: 0.08746600151062012
Same, but generating the eigensyste…
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```
In as much detail as possible, please describe what you would like to see.
1. Navigate to the gallery.
2. I would like to see, in parentheses, counts for the number of explorations
in each categ…
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### Cantera version
2.5.0a3
### Expected Behavior
A single approach for solving surface problems in the context of zero-dimensional simulations.
### Actual Behavior
There appear to be t…
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There are a number of concerns regarding this work.
- [x] 1) There is little innovation in this work. The formulation is well-known. There have been numerous papers on this approach.
- [x] 2) …
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Dear Prof. Lu,
Happy new year and congratulations to the release of first stable version of DeepXDE. As a longtime follower of your work, I noted that you have recently been dedicated to employin…
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Thanks for making this fantastic resource available!
Is there a way you could make some description of the molecular topology (e.g. mol2 files) available? While the QM energies are clearly only dep…
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Hi,
I have used vina-gpu with some ligands.
In the config file I have used the lines:
num_modes = 5
log = vina-gpu2_docking_res_small_sample_size.log
The first lines of the log file are the f…
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If you ever got curious.
JOSS reviewers data from [the public list](https://docs.google.com/spreadsheets/d/1PAPRJ63yq9aPC1COLjaQp8mHmEq3rZUzwUYxTulyu78/edit#gid=856801822).
```
*** The 20 most "b…
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# Abstract
Calculate entanglement entropies of orbitals and represent …