Based on this recent publication in ChemBioChem from Erguven et al (doi.org/10.1002/cbic.202200511), I found out about using the Haddock2.4 water refinement server to determine energy contributions from interfacial residues. The information for each of the interfacial residues is provided in the ‘ene-residue.disp’ file located under the /structures/it1/water/analysis/” subdirectory of the result folder. However, for each of my successful runs (i.e job was successfully processed, run and completed), this file is absent in the result folder. I am guessing there is some issue in the formatting of the file I am submitting for the job but I cannot figure out what that exactly is. Any suggestions on solving this matter would be extremely helpful.
The HADDOCK category is meant to discuss any HADDOCK-related issue. For general information about HADDOCK refer to HADDOCK – Bonvin Lab