xtb icon indicating copy to clipboard operation
xtb copied to clipboard

Atomic SASA table for GFN-FF calculations

Open pwging13 opened this issue 1 year ago • 0 comments

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)

pwging13 avatar Jul 06 '23 11:07 pwging13