Seems like it might be a bug. I'll look into it.
-Dan
On Thu, Sep 24, 2015 at 6:46 AM, Chris <dlutlife223.163.com> wrote:
> Dear Jason:
> Thanks for your concern!
> cpptraj version is 15:
> cpptraj -V: CPPTRAJ: Version V15.00
>
> command:
> rmsd rms_test :250<:10&.CA,N,C reference out rms_test.dat time 0.002 ,
>
> when key world "reference" replaced by "first" could goes well, but I have already define a reference before.
> Thank you for check weather it is a bug or just I AM WRONG!
>
> Best
> Chris
>
>
>
>
>
>
>
>
>
>
> At 2015-09-22 20:15:26, "Jason Swails" <jason.swails.gmail.com> wrote:
>>On Tue, Sep 22, 2015 at 12:01 AM, Chris <dlutlife223.163.com> wrote:
>>
>>> Hi, Dear All!
>>>
>>> I want to calculated RMSD around a residue ( 10A nearby)
>>> According to manual. The command I am using in cpptraj:
>>>
>>> parm pro_com.prmtop
>>> reference wat_box.inpcrd
>>> trajin ../traj/md1.nc
>>> rmsd rms_test :250<:10&.CA,N,C reference out rms_test.dat time 0.002
>>>
>>> But it occurs error:
>>>
>>> Error: No reference set for [pro_com.prmtop], cannot select by distance
>>> Error: Could not initialize action [rmsd]
>>>
>>> BUT, when I change code to:
>>> rmsd rms_test :250<:10&.CA,N,C first out rms_test.dat time 0.002
>>>
>>> It goes well, But it is not I want.
>>>
>>> Anyone can explain this to me?
>>>
>>
>>What version of cpptraj are you using? (It should say the version in the
>>header of the program output).
>>
>>All the best,
>>Jason
>>
>>--
>>Jason M. Swails
>>BioMaPS,
>>Rutgers University
>>Postdoctoral Researcher
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
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Received on Thu Sep 24 2015 - 08:00:03 PDT
