SDA  7.1
Simulation of Diffusional Association
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Functions/Subroutines
solva.f90 File Reference

Define an approximate calculation of the solvant accessibility. More...

Functions/Subroutines

subroutine solva (na, x, a, acc, probe)
 Compute solvent accessibility. More...
 

Detailed Description

Define an approximate calculation of the solvant accessibility.

Version
{version 7.1 (2015)}

Copyright (c) 2009, 2010, 2015 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) formerly EML Research gGmbH (EML-R ) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

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References (see also http://mcm.h-its.org/sda7/doc/doc_sda7/references.html):

Brownian dynamics simulation of protein-protein diffusional encounter.

(1998) Methods, 14, 329-341.

Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, R.R.Gabdoulline, M. Ozboyaci, S.Richter and R.C.Wade


Function/Subroutine Documentation

subroutine solva ( integer, intent(in)  na,
real ( kind=8 ), dimension(:,:), intent(in)  x,
real ( kind=8 ), dimension(:), intent(in)  a,
real ( kind=8 ), dimension(:), intent(out)  acc,
real ( kind=4 ), intent(in)  probe 
)

Compute solvent accessibility.

Compute the solvant accessibility, used to determine which atoms will be keep in sda ( with a solvent accessibility > threshold )
This version is free of use
This version use OpenMP

Parameters
na: number ofatoms
x: array with the position of atoms
a: array with the Van der Walls radius of each atom
acc: retrun the solvent accessibility for all atoms
probe: water probe

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