Difference between revisions of "Get Area"

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print (ligand_area + target_area) - complex_area
print (ligand_area + target_area) - complex_area

Revision as of 16:06, 3 November 2007

Get Area

get_area calculates the surface area in square Angstroms of the selection given.


Ref: Warren Dalano, PyMol Users List.

# load components separately
load my_ligand.pdb
load my_target.pdb

# get hydrogens onto everything (NOTE: must have valid valences on the ligand...)

# 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

# create the complex
create my_complex, my_ligand my_target

# measure the complex

# now print results
print ligand_area
print target_area
print complex_area
print (ligand_area + target_area) - complex_area