Mark Goldman

track usage

1

Does the website currently track usage. For example, would we be able to find out the last time someone submitted an RMG-Java to RMG-Py conversion code or used the RMG-Java...

Fix training degeneracy

12

This PR: 1. creates a script to find 'incorrect' degeneracy values among training reactions. 2. fixes the 'incorrect' degeneracy values among all training reactions. In this case 'incorrect' degeneracy means...

some rate rules don't account for degeneracy

1

It appears that some rate rules from [Sharma et al. 2010](http://pubs.acs.org/doi/abs/10.1021/jp9098792), which are mentioned in the rate rules just with the text 'Sumathy CBS-Q calculations' did not have the degeneracy...

adaptive distance for auto1dmin

1

When using auto1dmin, ARC gives a minimum distance between the bath gas and the molecule of interest of 2 A and maximum distance of 5 A. When running for larger...