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We have an urgent need to support this capability (for FSI, but it will be neat to also easily be able to do conjugate heat transfer). I've been thinking about how to do this and I wanted to outline m…
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As described [in the PISM source code browser](http://www.pism-docs.org/doxy/html/classpism_1_1KirchhoffEnthalpyConverter.html#details) we now know that `dH/dp = 0` together with `c_i = constant` and …
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Hi guys,
I'm trying to generate n-phenyl-1-naphthylamines liquid phase oxidation mechanism in hexane solvent, and rmg reported that "PAN" is global forbidden species, so I went back to "ForbiddenStruc…
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This issue discusses the way the symmetry contribution to the thermochemistry of radicals is calculated, in the particular case when the thermochemistry of the radical is based on the thermochemistry …
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On my Mac, I'm getting these import errors.
``` ...
Test the value of the speed of light in a vacuum. ... ok
Test that nodes can match other nodes. ... ok
Test that the MatchNodeToStructure family wo…
rwest updated
9 years ago
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If you specify a primary thermochemistry library like:
```
PrimaryThermoLibrary:
Name: DFT_QCI // some comment goes here
```
Then the spaces, slashes, and comment are all assumed to be part o…
rwest updated
9 years ago
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As was requested by Bill, I will expand the current documentation on thermochemistry estimation in RMG-Py.
This is a list of updates I will include:
- [ ] Theory Guide
- [ ] Thermochemistry Theory …
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Dear all RMG users, please let us know what features you would like in the website for it to become a GUI-like interface for RMG. We would like to prioritize features based on what's most useful for …
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When making a biradical atom, both when creating a molecule from an RDKit Molecule (eg. reading from SMILES) and when incrementing a radical as part of a reaction recipe, we assume it will be a tripl…
rwest updated
9 years ago
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With recent code changes in RMG-Py we now form both CO triplet and CO singlet in our mechanism.
To explain what is happening we first need to note the legacy way of handling CO.
In RMG-Java CO is re…