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

Compute the exclusion grid, only for sda_2proteins and solute 1. More...

Functions/Subroutines

subroutine make_exclusion_grid (sgrid, tmp_atom_pos, tmp_nat, center, atom_vdw, max_vdw, probep, hexclusion)
 Use intermediate module mod_exclusion_grid. More...
 

Detailed Description

Compute the exclusion grid, only for sda_2proteins and solute 1.

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

Copyright (c) 2000, 2003 European Molecular Biology Laboratory Meyerhofstr. 1, Postfach 10.2209 D-69012, 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 make_exclusion_grid ( type ( sogrid )  sgrid,
real ( kind=8 ), dimension ( :, : )  tmp_atom_pos,
integer  tmp_nat,
real ( kind=8 ), dimension ( 3 )  center,
real ( kind=8 ), dimension(:)  atom_vdw,
real ( kind=8 )  max_vdw,
real ( kind=4 )  probep,
real ( kind=4 )  hexclusion 
)

Use intermediate module mod_exclusion_grid.

The grid is stored in a sogrid object, like all properties belonging to the protein conformation
It is stored as an UHBD grid. It can be written to file and visualised
Use probep the protein probe.

Parameters
sgrid: instance of sogrid
tmp_atom_pos: position of the atom
tmp_nat: total number of atoms
center: center of the solute ( used as input here ?? )
atom_vdw: list of Van der Walls parameters for all atoms
max_vdw: maximum value
probep: protein probe
hexclusion: size of cells for the exclusion grid

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