Printing the names of the most stable confs when using --pes

patonlab / GoodVibes

Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

http://www.patonlab.colostate.edu

MIT License

129 stars 50 forks source link

Printing the names of the most stable confs when using --pes #63

Closed jvalegre closed 8 months ago

jvalegre commented 1 year ago

Hi - I think it might be useful to print the name of the most stable conf of each reaction step when using the --pes option. That way, it'd be easy to locate that conf and make the 3D representation, check if the calculation corresponds to the step we were looking for, etc.