Thanks, it works perfectly.
I found about about the tutorial 2 hours after I posted the question.
But now I'm sure it works.
Thank you
Le 13/06/2016 à 16:18, Daniel Roe a écrit :
> On Mon, Jun 13, 2016 at 6:55 AM, Jean-Patrick Francoia
> <jeanpatrick.francoia.gmail.com> wrote:
>> I have about 20 coordinates files I load into cpptraj with the trajin
>> command. Each file contains 1000 frames.
>>
>> I would like to perform a rmsd, something like:
>>
>>
>> rms first mass out rms.agr
>>
>>
>> However in this command, the first frame is used as the reference. How
>> can I set, let's say, frame #1456 as the reference ?
> Presumably overall frame 1456 is frame 456 of the second trajectory if
> all trajectories contain 1000 frames. So do something like:
>
> parm myparm.parm7
> reference traj2.nc 456
> trajin traj1.nc
> trajin traj2.nc
> ...
> trajin trajN.nc
> rms reference mass out rms.agr
>
> You may also want to check out the cpptraj RMSD tutorial:
> http://ambermd.org/tutorials/analysis/tutorial1/
>
> Hope this helps,
>
> -Dan
>
>>
>> Best regards
>>
>>
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>
>
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Received on Mon Jun 13 2016 - 13:00:02 PDT
