Hello
I hope I am not missing something simple, but I do have a simple
question concerning the use of "ptraj". I am trying to get rms and
atomicfluc values for specific "atoms" in specific "residues". For
example, let say I have a protein that is 200 residues and I want to
find the rms of CA of only the first two residues. I tried the
following:
rms mass out file.txt time 5 :1-2 .CA,N
atomicfluc out file.txt .CA,N :1-2
Neither of these commands seems to work. I do get data but it is NOT the
data I am searching for. In the first case I get all atoms of residues 1
and 2. In the second case I get atoms CA and N of the whole protein.
Am I doing something wrong or does AMBER not do this?
Thanks, Steve
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Received on Sun Aug 20 2006 - 06:07:05 PDT
