AMBER Archive (2006)

Subject: Re: AMBER: ptraj: rms per residue

From: Mingfeng Yang (mfyang_at_gmail.com)
Date: Wed Jun 14 2006 - 15:28:07 CDT

Hi, Simon,

Check the ptraj part in the AMBER manual, and look for the
command "atomicfluct". There is an "byres" option for this command, which fit
your requirement.

Best,
Mingfeng

On Wednesday 14 June 2006 10:14, simon whitehead wrote:
> Dear amber users,
>
> I was wondering if anyone knows how i could use ptraj to print out
> information for the RMSd of each residue for the entire trajectory
> rather than for the whole system vs time? Can this done by say, making a
> shell script? Apologies for my ignorance, i am not familiar with shell
> scripting.
>
> Many thanks
>
> simon
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu