Difference between revisions of "Get Area"

Latest revision as of 03:43, 6 December 2021

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-= Get Area =
+#REDIRECT [[Get area]]
-'''get_area''' calculates the surface area in square Angstroms of the selection given.
-= Example =
-'''Ref: Warren Dalano, PyMol Users List'''.
-<source lang="python">
-# load components separately
-load my_ligand.pdb
-load my_target.pdb
-# get hydrogens onto everything (NOTE: must have valid valences on the ligand...)
-h_add
-# make sure all atoms within an object occlude one another
-flag ignore, none
-# use solvent-accessible surface with high sampling density
-set dot_solvent, 1
-set dot_density, 3
-# measure the components individually
-ligand_area=cmd.get_area("my_ligand")
-target_area=cmd.get_area("my_target")
-# create the complex
-create my_complex, my_ligand my_target
-# measure the complex
-complex_area=cmd.get_area("my_complex")
-# now print results
-print ligand_area
-print target_area
-print complex_area
-print (ligand_area + target_area) - complex_area
-</source>