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Occasionally when running conformational analysis, the following error is returned:
```
Traceback (most recent call last):
File "transitionstates.py", line 36, in
rxn.generate_conformers(…
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If I set the following code:
```python
protocol = BSS.Protocol.Equilibration()
process = BSS.Process.Amber(equ2, protocol, name="equ3", work_dir=w_dir, exe=exe)
process.setConfig(node.getInput("s…
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Defect Description :
In the Quizzes page of the **Conformational Analysis of 1,2-dichloroethane** experiment, found discrepancy in the functionality of the "Show Answer" button. The button is disable…
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When performing the tutorial for conformational sampling using the p38.pdb (actually any pdb file) I am unable to continue after: showSqFlucts(p38_anm_ext) command, I got the error:
----------------…
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Hello all,
I am using the ck tests in pyemma to test the quality of my MSMs. I wanted just a quick verification of what the plots are telling me about convergence.
I have a ~100 microseconds ag…
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@drroe thanks for all the material here. I think we will need to re-categorize and re-arrange some of it
- 'before running' - these great items should probably go in our pre-simulation sanity chec…
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I have a TSV file training_abstracts.tsv when I use the function:
‘def test1():
with open('F:\\small paper\\ner\\data_file\\training_abstracts.tsv', 'r', encoding='utf-8') as f1:
line =…
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Use post-fusion conformation and Andrew Ward CD4 bound.
This would be:
1. Additional structures, either figure supplements or additional panel in Figure 7 showing shifts qualitatively.
2. Als…
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@Haddox: Could you make a structure or structures that show the sites of diversifying and purifying selection? We would want these to go in Figure 6. I have left some notes in Figure 6 about what migh…
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Defect Description :
In the Further Readings section of "Conformational Analysis of 1,2-dichloroethane" experiment, the given link is navigating to error page.
Actual Result :
In the Further Read…