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

Loop for sda_energy. More...

Functions/Subroutines

subroutine mainloop_sda_energy (tab_protein, o_complexes, trajectories, param_force_energy, param_analytic, param_metaldesolv, geom, type_calc, p_restart)
 Main function for sda_energy. More...
 

Detailed Description

Loop for sda_energy.

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 mainloop_sda_energy ( type ( array_protein_type ), target  tab_protein,
type ( record )  o_complexes,
type ( record )  trajectories,
type ( type_force_energy )  param_force_energy,
type ( parameter_analytic )  param_analytic,
type ( parameter_metaldesolv )  param_metaldesolv,
type ( geometry )  geom,
type ( type_calculation )  type_calc,
type ( record ), pointer  p_restart 
)

Main function for sda_energy.

Notifications for sda_energy:
This function is the less tested for the moment
Apply only with 2 proteins

Use one complex file for restart ( trajectory restart to write )
Use the colomn for occurence as a number of restart
Each line will be started n_occur * nrun
Flexibility partly implemented ( to check )

Output may be a new complex, and/or a new trajectory, as asked from the input

Parameters
tab_protein: instance of array_protein_type
o_complexes: instance of record for complexes output
trajectories: instance of record for trajectory output
param_force_energy: instance of type_force_energy
param_analytic: structure parameter_analytic
geom: instance of geometry
type_calc: instance of type_calculation
p_restart: pointer to the restart file

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