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Do some research into loosening the assumption that pressure is at steady state. It would be cool to (optionally) simulate things like startup pressure from a known igniter or burst disk, and also to …
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I downloaded recently (less than a mont ago) RMG to get thermodynamics data.
Phenoxy radical is wrong.
I am not sure if your method uses Benson group additivity or Bozzelli corrections for radicals.
…
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Hello,
I am starting my work on liquid phase and I have started with RMG-Java instead of Python (because of the constant concentration issue). However, I found something strange between RMG4 and RMG3…
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Published in [J. Chem. Phys. 158, 014103 (2023)](https://doi.org/10.1063/5.0133026).
I did some preliminary work in [the basis_set_exchange-historical branch](https://github.com/MolSSI-BSE/basis_s…
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### Description
I am trying to get the Gmolar of different compounds e.g., H2, and I am getting vwrong values.
E.g.,
### Steps to Reproduce
I am trying to get the Gibbs free energy for h2 at st…
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Just a post to share my experiences with thermochemistry for polycyclics.
Greg implemented the semi-empirical PM3 , molecular mechanics MM4 features. I extended Benson for polycyclics by creating a n…
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**Short Version**: Versions of MOPAC prior to 2022 reported a `TOTAL ENERGY`, `ELECTRONIC ENERGY`, and `CORE-CORE REPULSION` in the output file. These outputs are now suppressed by default, but they a…
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### Bug Description
Here
https://github.com/ReactionMechanismGenerator/RMG-Py/blob/3e37656f71980784e9a0791c1c3e14273480ade3/rmgpy/data/kinetics/family.py#L3502
an `ArrheniusBM` is converted t…
rwest updated
8 months ago
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UPDATE 2: Now it DID write to unit 1. I really don't understand what the logic behind this is. Fact is, you can't specify the target drive when writing to the disc.
UPDATE: I was wrong, it is not r…
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I am running the code in remote git@github.com:ramanan/RMG-Java branch(forRamanan) and version (37e2732). This is very close to the version I started from, without much of my changes.
I then run RM…