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Hi! Is there any option to set a specific isotope? In my case I'm interested in gallium-68.
Also, is it possible to add the Grimme's dispersion correction to the B3LYP functional?
Thanks!
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Hi,
noble gases should be included, He, Ne, Ar, Kr, Xe.
The current res file gives an isotope error:
````
0.0000000 0 1 1 1 54 1
0.0000000 0 1 2 2 6 1 8 1
0.0000000 …
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Throughout PSI-MOD, when a heavy labelled atom is added in place of a "regular" atom, it's listed as
(12)C -X (13)C X , where X is the number of atoms being replaced.
Technically this is wrong,…
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see testing notebook
https://github.com/NuGrid/mesa_h5/blob/master/mesah5_test.ipynb
which can be executed as it on https://astrohub.uvic.ca
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Hi,
I am using the Sirius decomp tool to predict molecular formulas, but I noticed the mass you are using for Iron is incorrect.
There is a ~2 Da mass error in the predictions that contain an iron …
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#1745 added the ability to combine a custom isotopic density vector with the material properties of a material class. I reviewed that PR and thought that everything looked good, but now I've been tryi…
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### Brief summary of bug
Some 1850 control simulations with Carbon isotopes turned on the C13/C14 time-series files. Any of these simulations that ran for more than 1850 would have used the wrong v…
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Hello,
I'm trying to search for a specific isotope peak that would appear at 5.031Da from the monoisotopic peak.
I'm trying to do it through the ion identity method and I'm adding a profile for th…
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Isotope peak finder fails the charge detection
Isotope pattern is recognised correclty with (2 peaks):
![grafik](https://user-images.githubusercontent.com/37407705/157468172-4c5e87be-688e-4e47-8a…
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The following input produces incorrect results: some energies produce NaN exposures; others produce un-physically large exposures.
```
from zapmenot import model, source, detector, material, shiel…