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?
Thanks.
Chris Gao
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Received on Mon Sep 21 2015 - 21:30:04 PDT
