Hi,
Right now, something like what Kenneth has done is probably the best way.
However I have some ideas on this to make it simpler, and hope to implement
them soon so stay tuned!
-Dan
On Mon, Feb 14, 2022 at 2:09 PM Kenneth Huang <khuang8.student.gsu.edu>
wrote:
> 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 - 16:30:02 PST
