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RMG version

3

### Topic General area which your question is related to. - [x] Installation of RMG - [ ] Running an RMG job - [ ] Using RMG API - [...

Pegah-B

We should consider improving our L-J and parameter estimations based on the strategy and formulas discussed in A.W. Jasper 2020, [10.1002/kin.21358](https://doi.org/10.1002/kin.21358).

alongd

added test for Tmin Tmax in kinetics data

2

### Motivation or Problem Kinetics data should have Tmin and Tmax, but the tests do not check for it. See https://github.com/ReactionMechanismGenerator/RMG-database/issues/573 ### Description of Changes Added a test to check...

davidfarinajr

Coverage dependence not written for StickingCoefficient reactions

3

Apparently if you have `StickingCoefficient` kinetics with `coverage_dependence` attributes, coming from a reaction library, the coverage dependence does not get written to the chemkin file (or at least not in...

rwest

KineticsError: Unable to calculate degeneracy for Surface_Dissociation_to_Bidentate reaction

4

When adding the Surface_Dissociation_to_Bidentate family ``` *1--*2--*3 *1--*2 *3 | ----> | | | ~*4~ + ~*5~ + ~*6 ~*4~~*5 + ~*6~~ ``` in the [new bidentate_reaction_data branch](https://github.com/ReactionMechanismGenerator/RMG-database/tree/bidentate_reaction_data) and testing...

kblondal

New Pdep Methods

4

Adds the new simulation least squares (SLS) methods and the Georgievskii et al. 2013 CSE variant. Also enables negligence of energy transfer in high energy grains in the master equation...

mjohnson541

Isodesmic improvements

3

### Motivation or Problem There are a few improvements I made to the isodesmic reactions code in RMG as part of the work on an upcoming BACs paper. With these...

amarkpayne

According to RMG subgroup (Feb 23, 2022) Hao-Wei's presentation, a few nitrogenated species seem to have wrong smiles. According to my investigation, this is not due to the `resonance` module...

xiaoruiDong

Improve Rule Generation

2

This has four main changes 1) Enables tree generation for charge transfer families 2) Updates tree generation, if E0 < 0 or n = 1 it simply uses the average...

mjohnson541

### Motivation or Problem RMG can often become "stuck" if there is a particular reaction that is causing the solver to fail. to alleviate this, an edge species is added...

ChrisBNEU