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

Check if protein 2 overlaps with protein 1
. More...

Functions/Subroutines

subroutine check_exclusion (prot1, prot2, rtry, rot_try, overlap, do_rot)
 Check exclusion with dynamic exclusion grid
Only check protein 2 in exclusion grid of protein 1, default in sda
As soon a first overlap is found, we exit from the function
The new position and new orientation are tested to check if there is an overlap.
New position are not applied to the solute in this function, because a serie of transformation will be applied at the end.
Maybe not the best method. More...
 

Detailed Description

Check if protein 2 overlaps with protein 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

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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


Only for sda_2proteins and related. Sdamm implements a repulsive lennard-jones interaction

Function/Subroutine Documentation

subroutine check_exclusion ( type ( protein ), intent(in), target  prot1,
type ( protein ), intent(in), target  prot2,
real ( kind=8 ), dimension (3), intent(in)  rtry,
real ( kind=8 ), dimension (3,3), intent(in)  rot_try,
logical, intent(out)  overlap,
logical, intent(in)  do_rot 
)

Check exclusion with dynamic exclusion grid
Only check protein 2 in exclusion grid of protein 1, default in sda
As soon a first overlap is found, we exit from the function
The new position and new orientation are tested to check if there is an overlap.
New position are not applied to the solute in this function, because a serie of transformation will be applied at the end.
Maybe not the best method.

Parameters
prot1: solute 1
prot2: solute 2
rtry: new position of the protein to check
rot_try: new orientation of the protein to check
overlap: true if the move is rejected
do_rot: indicates if the rotation need to be applied

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