-
```
But a general approach for complex superposition? Without alignments given:
first do all-against-all superposition within one complex to get symmetry
classes
then to the same for the other co…
-
Dear All,
I am trying to employ the SPH methodology aimed at obtaining realistic force constants for a TS structure that has been optimised on a decent DFT level before. Specifically, the TS struct…
acd81 updated
3 years ago
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Is it possible to add an option to output the final alignment between repeats detected by QuatSymm and used for the calculation of the reported TM-score and RMSD (just as is done in CE-Symm, for examp…
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Take a look at example 7 here:
https://www.programcreek.com/python/example/110781/rdkit.Chem.AllChem.EmbedMolecule
Possibly an improvement to the SmilesWidget in aiidalab-widget-base.
But need a …
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**Figura 1: Gráfico RMSD (A) vs Frames.** Alineamiento y posterior obtención del RSM…
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Hello,
Does BARNABA have the ability to read modified residues. And can it calculate features of these residues like eRMSD, RMSD and gvectors? If yes, how?
Thank you,
Tia
ghost updated
4 years ago
-
Hello,
I was wondering if it would be possible to include alternative scores such as [M-score](https://doi.org/10.1093/bioinformatics/btw300) and [TM-score](https://seq2fun.dcmb.med.umich.edu//TM-sc…
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### Background
https://godbolt.org/z/ob6bT4x7P
Consider the following simple function:
```
const size_t natoms = 12;
const size_t distsPerGeom = (natoms*(natoms-1))/2;
double CompareDistmats(dou…
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Incorrect warning raised.
With my data I run:
```python
np.any(np.isnan(adata.X))
False
```
Yet when I run
```python
test = de.test.wald(
data=adata,
formula_loc="~ 1 + clus…
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The test code can be found in https://github.com/HanatoK/Intel_Compiler_2019_bug_test, which should use the same algorithm as Colvars. However, even if I use Eigen3 or `math_eigen_impl.h`, the calcula…