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 Tue Sep 22 2015 - 05:30:05 PDT
