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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Received on Thu Sep 24 2015 - 06:00:03 PDT
