MainLoop_sda_energy.f90 File Reference

Functions/Subroutines
subroutine	mainloop_sda_energy (tab_protein, o_complexes, trajectories, param_force_energy, param_metaldesolv, geom, type_calc, p_restart)
	Main function for sda_energy.

Detailed Description

Version

{version 7.2.3 (2019)}

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References: see also http://mcm.h-its.org/sda7/do:c/doc_sda7/references.html:

Brownian dynamics simulation of protein-protein diffusional encounter. (1998) Methods, 14, 329-341.

SDA 7: A modular and parallel implementation of the simulation of diffusional association software. Journal of computational chemistry 36.21 (2015): 1631-1645.

Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, X. Yu, M. Ozboyaci, M. Reinhardt, P. Friedrich, R.R.Gabdoulline, S.Richter and R.C.Wade

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Loop for sda_energy

Function/Subroutine Documentation

mainloop_sda_energy()

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_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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