SOLVENT_ACCESSIBLE_SURFACE


Function

Solvent_Accessible_Surface contains a procedure calculating the solvent accessible surface area of a system and its coordinate derivatives.

The subroutine in this module uses the public domain code of L. Wesson and D. Eisenberg, Protein Science, 1, 227-235, 1992.

Dependencies

Module Variables
CONSTANTS PI
DEFINITIONS DP
IO_UNITS OUTPUT
STATUS ERROR
ATOMS ATMCRD, NATOMS


Public Variables

None.

Public Procedures

There is a single public subroutine in this module.

SubroutinePurpose
SURFACE_CALCULATE Calculate the solvent accessible surface for a system.


SURFACE_CALCULATE

Argument Type Intent Optional Purpose
RADIUS Real(1:NATOMS) Pointer No The atomic radii.
PROBE_RADIUS Real In Yes The probe radius.
SELECTION Logical(1:NATOMS) In Yes An atom selection array.
WEIGHTS Real(1:NATOMS) In Yes An atom weights array.
TOTAL_AREA Real Out Yes The total surface area.
AREA_DERIVATIVES Real(1:3,1:NATOMS) Out Yes The surface area coordinate derivatives.
AREA_SURFACES Real(1:NATOMS) Out Yes The atomic surface areas.
PRINT Logical Out Yes The print flag.




Stability

There are quite a number of simple things that can be done to speed up the calculation in this subroutine which will be done in due course. Some modifications are also necessary for atoms which have zero radii.



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