Thanks for your response...
I tried the following:
>rms reference :1-548 perres perresout file.dat perresavg
This gave an output file containing 6 column and hundreds of rows with half contain the residue name and number (e.g. MET:12 THR:13 TYR:14 ect...) followed by rows containing the rms values 3.341 2.945 1.381 etc...).
The output look like:
MET:12 THR:13 TYR14 etc........
..............................................
..............................................
3.341 2.945 1.381 etc..........
..............................................
..............................................
My be my format shown above is incorrect?
Thanks for your help...
Steve
-----Original Message-----
From: Daniel Roe <daniel.r.roe.gmail.com>
Sent: Friday, October 16, 2020 12:06 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] rms(d) or (f) per residue
Hi,
The file produced by 'perresavg' will have the average and standard deviation of each residue specified - maybe that is closer to what you want?
-Dan
On Fri, Oct 16, 2020 at 12:51 PM Seibold, Steve Allan <stevesei.ku.edu> wrote:
>
> Hi
> I am trying to do something simple but am having a difficult time getting cpptraj to write out the dat file properly. I want to produce an output file containing two columns. The "x" coordinate containing residue numbers 1-548 and the "y" coordinate containing the rms(f or d) values for each residue (numbered 1-548). Is this possible? I have tried the "byres" and the "perres" command but neither is working for me...
>
> Thanks, Steve
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Received on Fri Oct 16 2020 - 10:30:04 PDT
