What groups to choose if I want to calculate SASA of a specific residue in a protein using g_sas program in GROMACS?

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Justin Lemkul

The protein is the calculation group and that residue is the output group. Note that this situation is described explicitly in the g_sas help information. You will need to create an index group to select the residue(s) of interest for output.

Saumyak Mukherjee

Thanks Justin. That was really helpful.

Zoubair Boulahia

Good @Justin