Hi,
First of all, thank you very much for the development and maintenance of the PRODIGY web portal.
The PRODIGY-LIGAND output seems to be misassigning the final deltaG energy values, labelling as “deltaG prediction” when the electrostatic energy is not previously provided and “deltaG noelec” when an electrostatic energy values is previously provided, namely following an opposite behavior to the described for its methodology. The important question is whether is just a deltaG labelling issue or a critical miscalculating of the final Energy values.
Thank you in advance for the reply.
Thank you for spotting this issue. We will correct it.
It is indeed only a labelling issue
You welcome.
Then, can we already run jobs in the PRODIGY-LIGAND server safely?
Thank you once more in advance for your reply.