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The downloader currently stores the formation energies in the HDF5 [using `float32`](https://github.com/openmm/spice-dataset/blob/main/downloader/downloader.py#L115), but this leads to the introductio…
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**Submitting author:** @menoliu (Zi Hao Liu)
**Repository:** https://github.com/julie-forman-kay-lab/SPyCi-PDB
**Branch with paper.md** (empty if default branch):
**Version:** v0.3.5
**Editor:** @ppx…
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| Name | Description | Size | Format | URL |
| --- | --- | --- | --- | --- |
| World Bank - Light Every Night | Light Every Night - World Bank Nightime Light Data – provides open access to all night…
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I am seeing that slurm is close to kill a job running for 15 days and I wondered about how to resume the PBSA calculations after. Looking to --help I wondered if maybe -rewrite-output could do it... b…
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Hello, i am trying to do a conformational analysis for some aromatic systems. For the project two aromatic systems are supposed to stay in one plane, which i tried to implement with some constrains in…
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Hi,
I just installed ProDy and I'm trying to use Perturbation Response Scanning (PRS) analysis but I have some doubts about the correctness of its implementation in ProDy.
In all published papers[…
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### 路由地址
```routes
/acs/journal/:id
```
### 完整路由地址
```fullroutes
/acs/journal/accacs
/acs/journal/jacsat
```
### 相关文档
https://docs.rsshub.app/journal.html#american-chemistry-so…
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Now that we have BAOABLangevinIntegrator, we should think about updating our recommended simulation settings. These settings come up in lots of places:
- They're used in examples.
- They're recom…
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Hello, I'm having some problems running DP5.
The command I used is :
``python3 PyDP4.py -s chloroform -w mnsw -m t -f mmff S1a_ S1b_ S1_NMR``
S1a_.sdf, S1b_.sdf and S1_NMR were downloaded fr…
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Hi, I am thinking to integrate the protein structure analysis with quantitative genetics analysis. To do that, I am trying to understand folding energy better.
May I ask another stupid question, pl…