Hi Amber
I would like to calculate SASA using cpptraj with command Surf or Molsurf.
1, do I have to have water molecules in my dcd file?
2, what does the "dataset_name" mean in surf [<dataset name>] [<mask>]
[out <filename>]?
3, how to specify residue-wise command for output?
Below is what I typed my promtop and dcd without water molecules.
parm solute.prmtop
trajin solute.dcd
surf solute out sasa.dat
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Received on Mon Mar 29 2021 - 19:30:03 PDT
