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

Make the BD motion in the case of a sdamm simulation. More...

Functions/Subroutines

subroutine make_bd_move_sdamm (tab_prot, geom, nb_prot, force, torque, dt)
 Make BD motion for sdamm. More...
 

Detailed Description

Make the BD motion in the case of a sdamm simulation.

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 make_bd_move_sdamm ( type ( array_protein_type ), target  tab_prot,
type ( geometry ), intent(in)  geom,
integer, intent(in)  nb_prot,
real ( kind=8 ), dimension(3 , nb_prot), intent(in)  force,
real ( kind=8 ), dimension(3 , nb_prot), intent(in)  torque,
real ( kind=8 ), intent(in)  dt 
)

Make BD motion for sdamm.

In addition to the deterministic forces ( electrostatic, etc ) a random translational and rotational displacement is applied to all solutes

No exclusion check is performed with sdamm. Rather a repulsive lennard-jones interaction is included
Move are always accepted
This function is parralelised with OpenMP. But the scaling is limited

Parameters
tab_prot: instance of array_protein_type
geom: instance of geometry
nb_prot: total number of solutes
force: array containing the total deterministic forces applied to all solutes
torque: array containing the total deterministic torques applied to all solutes
dt: timestep, constant in sdamm

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