Hi,
I am calculating a CSP, NOE guided protein/peptide complex. I am getting better results when using heavy atom to heavy atom constrains (only one cluster, lower energy ) than when using H-H constrains.
I have two questions.
Is there a clear disadvantage for using C-C over H-H. (we hope to submit it to the PDB somtime)
Is there a way to know if a constrain was ignored during the calculation maybe due to wrong nami ng?