CalcSurface

CalcSurface - calculate solvent accessible surface

CalcSurface expr expr

Generate a report with solvent accessible surfaces of each residue. The first argument gives the radius of the solvent, the second the desired precision. A reasonably good approximation will be obtained with precisions of 2 or 3, higher values will lead to even better results.

Only selected atoms are used for the calculation. The first surface given for each residue is the accessible surface in the context of the molecule, the second one is the surface of the isolated residue.

The results are listed for each molecule separately, a summary with average, minimal and maximal values is given at the end. If not all molecules have the same structure, or if not the same atoms are selected in all molecules, these values will not make much sense.

The calculation will take some time, especially if a high precision is desired. The time grows exponentially with the precision, so values of more than 4 or 5 are not recommended.

This command supports groups.

EXAMPLE

CalcSurface 1.4 2

SelectAtom, Group, AddSurface

DATE

960317