Hi,
Not exactly a built in solution (think it involves readdata after you've run the hbond, but someone else may remember more than me) but here's a bash script I made a while back to brute force a comparision from the hbond_avg output-
#print out from input to temp in range- make sure to have range defined to avoid solute solvent hbond
awk 'NR>1 && NR<279 {print $1,$3,$5}' hbond_avg.*.out | awk '$3 > .05 {print ;}' > test
#parse out the weird name to just res #, percent, and remove duplicate entries
awk -F"_" '$1=$1' OFS=" " test | awk -F"." '$1=$1' OFS="\t" | awk '{print $2,$5,$7}' | awk '!_[$1,$2]++' > test2a
#have to do two passes for this part- won't work on first pass, so run over other hbond_avg output for other traj to compare
#match by col 1+2
awk 'FNR==NR{a[$1,$2];b[$1,$2];next} (($1,$2) in a) || (($1,$2) in b) ' test2a test3
It's rough and you may have to fiddle with it, but it might be a useful start.
Best,
Kenneth
________________________________
From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Sent: Monday, February 14, 2022 1:44 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] CPPTRAJ, Comparing H-bonding in two trajectories
Dear Amber Community,
Is there a built-in way to compare the H-bonding in two difference trajectories to see how many are the same and how many are different (i.e., involve the same/different donor and acceptor pairs)?
Best,
Matthew
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Received on Mon Feb 14 2022 - 11:30:02 PST
