patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
http://www.patonlab.colostate.edu
MIT License
132 stars 52 forks source link

Graph creation after results #17

Closed jvalegre closed 5 years ago

jvalegre commented 5 years ago

With the new feature of calculating relative G using a .yaml file, would it be possible to create a graph with the relative G profile of the steps specified in the .yaml file? Similar to what we do with excel, thick lines for the reaction steps and dotted thin lines for connecting the different steps.