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### Describe the bug
Unable to install Onedrive on Ubuntu 22.10 because of missing dependency.
### Operating System Details
```shell
No LSB modules are available.
Distributor ID: Ubuntu
Descripti…
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Hi,
I am running forcebalance-1.9.4 on a small test molecule and it fails with a TypeError. Any suggestions to fix this would be really helpful.
Error message (optimize.err):
```
Warning: im…
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Found a strange error for a specific system: [example.zip](https://github.com/UCL-CCS/TIES20/files/9046383/example.zip)
I'm prepping the systems with the API like so:
```python
#prep
config =…
adw62 updated
2 years ago
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This is an adaptation of Clarke & Warwick (2001) https://dx.doi.org/10.3354/meps216265
It is similar to the RMSD indices but corrects for the sample mean.
See also discussion at https://groups.g…
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Clustering structures with the RMSD matrix can be beneficial in certain situations, for example when a small molecule is considered as a ligand.
There could be two modules for it:
1. a RMSD matr…
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It seems like real world use of TLS certificate compression will likely use Brotli.
https://github.com/google/brotli
https://www.chromestatus.com/feature/5696925844111360
https://bugzilla.mozilla…
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I'm trying to learn, but there is no problem with the ligand part, but the receptor part is a problem.
Looking at the receptor structure you used, I am not using the entire pdb file, but cutting an…
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We have been using `CustomIntegrator`s to measure the accumulation of protocol work in which we alternate (1) computing the change in potential energy for a small perturbation to a global parameter, a…
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### What happened?
I just started preprocessing a data set with fMRIPrep version 22.0.0 and am interested in exploring the newly added edge regressors. However, the edge-comp regressors are not inc…
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HELLO,
I would like to calculate the rmsd beween native and redocked ligand.
`calculate_rmsd --reorder native.pdb redocked.pdb`
[native.txt](https://github.com/charnley/rmsd/files/8792905/na…