Hi,
That's an old version. Try updating to the latest AmberTools or GitHub
version (
https://github.com/Amber-MD/cpptraj) and try again. A brief
test seems to work for me:
parm ../tz2.parm7
trajin ../tz2.nc
align !.H= first
atomicfluct :4-8&!.H= byres out fluct.dat
$ cat fluct.dat
#Res AtomicFlx
4.000 4.8362
5.000 5.3119
6.000 5.2553
7.000 3.8453
8.000 5.3664
-Dan
On Fri, Mar 10, 2023 at 3:30 PM Roy, Rajarshi <roy212.purdue.edu> wrote:
>
> Hi,
>
> I am using V5.1.0 (AmbetTools V21.12) of cpptraj.
>
> Here is my code snippet:
>
> rms first mass .N,CA,C
> atomicfluct out $out_path/rmsf_CA_$file.dat :;$N_res.CA byres
>
>
> Sincerest thanks
> Rajarshi Roy
> Post Doc Research Associate
> Purdue University
>
> ________________________________
> From: Daniel Roe <daniel.r.roe.gmail.com>
> Sent: Friday, March 10, 2023 3:26 PM
> To: Roy, Rajarshi <roy212.purdue.edu>; AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] Request for Assistance with AMBER Output File for RMSF Analysis
>
> ---- External Email: Use caution with attachments, links, or sharing data ----
>
>
> Hi,
>
> What version of cpptraj are you using, and what is in your input script?
>
> -Dan
>
> On Fri, Mar 10, 2023 at 3:21 PM Roy, Rajarshi via AMBER
> <amber.ambermd.org> wrote:
> >
> > Dear AMBER users and developers,
> >
> > I am writing to request assistance regarding the output file of the RMSF analysis. Specifically, I would like to print the original residue numbers in the file, but despite using :; to select the residues, the file is still printing residue numbers starting from 1. I would greatly appreciate any guidance or suggestions on how to resolve this issue.
> >
> > Thank you in advance for your help.
> >
> > Sincerest thanks
> > Rajarshi Roy
> > Post Doc Research Associate
> > Purdue University
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
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Received on Sun Mar 12 2023 - 06:30:03 PDT
