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Quick overview of tasks:
- [x] Basic connection to VMD
- [x] Loading output file
- [x] Checking for version and file type
- [x] Loading Structure
- [x] Loading Coordinate
- [x] Parsing GTO bas…
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Can I know which basis set is the most accurate one in nwchem_semiemp?
It appears nwchem_semiemp uses CNDO, INDO/1, MNDO, AM1, and PM3.
Since I can’t find “PM5” in semiemp code, can I assume that …
kimdn updated
2 years ago
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@leeping @MSchauperl @jchodera @davidlmobley @dgasmith
I'd like to restart the discussion of semiempirical charge methods, and how we can encode them in the SMIRNOFF spec.
Currently, users have…
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As an alternative to the Gasteiger-Marsili (PEOE) model, that would be nice.
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I think there could be value in creating a separate dataset for pretraining. It would cover the same chemical space as the standard SPICE dataset, but have many more conformations and be computed at …
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In this issue, [comment with `@njzjz-bot `](https://github.com/njzjz/wenxian/issues/23#issuecomment-2121998880):
```
@njzjz-bot 2312.15492
```
[The GitHub Actions will reply](https://github.co…
njzjz updated
5 months ago
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I need an option for per-process timeout in pqxms.
The last 2 runs of the 350 productions runs on example tetrahydrofuran take more than half the time the first 348 took. We need a timeout argument…
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Description
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I'm trying to calculate a whole bunch of descriptors, including some 3D descriptors using a set of SMILES. It doesn't give me any values for RASA, TASA, TPSA, etc., just an error in p…
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I've started investigating whether it's possible to run stable MD simulations using models trained on SPICE. I'm opening this issue as a place to describe my results and discuss approaches.
As a s…
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I am using semiempirical method of pyscf v1.7 in our MD framework. For the convenience of users, could you please update the h5py3 config of version 1.7 on Pypi, so that the users can download and use…