Hi,
I am trying to calculate rmsf values for 2 monomers and want to save output
in a single file. I followed following script:
cpptraj $top <<EOF
parm $top
trajin $nc
reference ../*-nowat.rst
rms reference .CA
atomicfluct chainI out RMSF-disul-aMD.dat :
1-162.CA byres
atomicfluct chainII out RMSF-disul-aMD.dat :
163-324.CA byres
EOF
I got an output file but the title of both columns are identical:
"AtomicFlx" although I mentioned chainI and chainII in the input script.
What m i doing wrong ?
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Received on Tue Jan 17 2017 - 15:30:02 PST
