Dear Amber users!
I have a question related to basic analysis performed using cpptraj.
1) would it be correct to select all atoms of protein (for rms
computing) using the following mask selection:
rms protToFirst !(:WAT|:lig|:Na+|:K+|:Cl-) first out rmsd.xvg mass
Are there any other possibilities w/o definitions of the amino acid numbers?
2) would it be possible to print on the X axis timescale (in ns of
simulation) rather then the number of the snapshot?
Many thanks in advance
Enrico
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Received on Thu Aug 11 2022 - 04:00:05 PDT
