[AMBER] distance based mask problem

From: Chris <dlutlife223.163.com>
Date: Tue, 22 Sep 2015 12:01:19 +0800 (CST)

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
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