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bit	Xplor-NIH	VMD-XPLOR

Pydoc: module surfaceTools

surfaceTools

index

Tools for surface area calculation

Functions

calcSA(rSolvent=1.2, sel='known'): calculate the total effective surface area of the given selection.
Radii are calculated as documented for create_SurfaceArea.

create_SurfaceArea(rSolvent=1.2, sel='known', radiusType='allatom'): create a surfaceArea.SurfaceArea object with the specified
solvent radius. Surface area calculations will include atoms specified
by the atomSel.AtomSel sel.

if radiusType is allatom, radii are set to be rSolvent + 0.5 * sigma of
the NONBond parameter - of all XPLOR type-based parameters read in thus
far.

if radiusType is heavyatom, the radii from McCammon, Wolynes and Karplus,
Biochem. 18, 927-942 (1979) are used, and protons positions are not
considered.

Data
		chemTypeRadiusLookup = {}