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

check escape of solute 2.
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Functions/Subroutines

subroutine eschk (geom, dtnow, disto4, dist4, dm, escape)
 Check if protein 2 escapes.
It escapes at the c-surface or on z crteria if box.
Called after the BD move. More...
 

Detailed Description

check escape of solute 2.

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 eschk ( type ( geometry ), intent(in)  geom,
real ( kind=8 ), intent(in)  dtnow,
real ( kind=4 ), intent(in)  disto4,
real ( kind=4 ), intent(in)  dist4,
real ( kind=8 ), intent(in)  dm,
logical, intent(out)  escape 
)

Check if protein 2 escapes.
It escapes at the c-surface or on z crteria if box.
Called after the BD move.

Parameters
geom: instance of mod_geometry
dtnow: instantaneous value of the timestep
disto4: distance before the BD move
dist4: distance to test
dm: translational diffusion coeff.
escape: return if escape or not

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