Hello everyone,
I have a problem using the hbond function of cpptraj. I try to analyze hydrogen bonds bridged by water molecules of my system. My cpptraj script is working and the results look correct in principle, however the lifetime of some solute-solvent and solute-solvent-solute interactions in the avgout and bridgeout files are bigger than one (in terms of fractions of the whole simulation length), which obviously can not be true. Solute-Solute H-Bond lifetimes are fine. I read that one of the latest bug fixes aimed at problems with lifetime of solute-solvent H-Bond however updating to the latest version did not help. My system is a protein DNA complex meaning I have 3 separate solute molecules. Anyone has a similar problem and or solution? Help would be very much appreciated!
Best regards,
Matthias
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Received on Mon Jul 20 2015 - 07:00:03 PDT
