Thanks Kenneth for sharing your bash script, and thanks Dan for your reply.
Best,
Matthew
> On Feb 14, 2022, at 7:23 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> 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 <mailto: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 - 17:00:02 PST
