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Atomic SASA table for GFN-FF calculations
Is your feature request related to a problem? Please describe. Currently using --alpb with
$write write=true
in a control file provided to a calculation with the --input flag, the atomic SASA are tabulated for all GFN methods EXCEPT GFN-FF.
Describe the solution you'd like Is it possible to get the atomic SASA values tabulated for GFN-FF calculations?
Describe alternatives you've considered I've separately computed the SASA using pymol (https://pymolwiki.org/index.php/Get_area)