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

Define the timestep ( variable for sda_2proteins ) More...

Functions/Subroutines

subroutine init_time (param_timestep, geom, dist, rhit, dm30, dtnow, hit)
 Define instantaneous timestep if it is variable ( only for sda_2proteins )
. More...
 
subroutine check_timestep (geom, param_timestep, tab_protein)
 Compute basic property about the maximum timestep... More...
 

Detailed Description

Define the timestep ( variable for sda_2proteins )

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 check_timestep ( type ( geometry )  geom,
type ( parameter_timestep )  param_timestep,
type ( array_protein_type )  tab_protein 
)

Compute basic property about the maximum timestep...

Parameters
geom: instance of mod_geometry
param_timestep: structure for the timestep varaibles
tab_protein: intance of mod_array_protein

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subroutine init_time ( type ( parameter_timestep ), intent(in)  param_timestep,
type ( geometry ), intent(in)  geom,
real ( kind=4 ), intent(in)  dist,
real ( kind=4 ), intent(in)  rhit,
real ( kind=8 ), intent(in)  dm30,
real ( kind=8 ), intent(out)  dtnow,
logical, intent(out)  hit 
)

Define instantaneous timestep if it is variable ( only for sda_2proteins )
.

Depends on position and geometry
Reduce time step near outer boundary
Small difference with sda 6 implementation (value of dthet)

Parameters
param_timestep: structure of timestep parameters
geom: instance of geometry
dist: distance between solutes
rhit: distance where overlap is possible
dm30: diff. coeff. * 30
dtnow: return timestep
hit: return if overlap is possible at this distance

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