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
>
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Received on Sun Jun 18 2006 - 06:07:10 PDT
