Yes, ?NHBOND gives the total number The average for ?avnohb is however over selected atoms, not residues (but the conversion should be easy. No, there is no additional statistics available; it is straightforward to output the numbers of interest for relevant timeframes using a CHARMM loop and post-process that with your favorite graphics/spreadsheet/databases/whatever program. Plese not that in this case the VERBose keyword for CORR HBON should not be used.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden