MainLoop_sda_2proteins.f90 File Reference

Functions/Subroutines
subroutine	mainloop_sda_2proteins (tab_protein, rcriteria, o_complexes, trajectories, geom, p_restart, resid_time, type_calc, param_timestep, param_probe, param_force_energy, param_analytic, param_metaldesolv, nmax_overlap, rboost, timemax, nrun, old_rotation)
	Main loop function, test without OpenMP.

Detailed Description

Version

{version 7.2.3 (2019)}

Copyright (c) 2009, 2010, 2015, 2016, 2019 Heidelberg Institute of Theoretical Studies (HITS, www.h-its.org) Schloss-Wolfsbrunnenweg 35 69118 Heidelberg, Germany

Please send your contact address to get information on updates and new features to "mcmsoft@h-its.org". Questions will be answered as soon as possible.

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

---

Version of test, without OpenMP parralellisation

Should use MainLoop_sda_2proteins_omp

Make Brownian dynamics trajectory with 2 solutes
Solute 1 is always kept fixed at the center

Function/Subroutine Documentation

mainloop_sda_2proteins()

subroutine mainloop_sda_2proteins	(		tab_protein,
			rcriteria,
			o_complexes,
			trajectories,
			geom,
			p_restart,
			resid_time,
			type_calc,
			param_timestep,
			param_probe,
			param_force_energy,
			param_analytic,
			param_metaldesolv,
			nmax_overlap,
			rboost,
			timemax,
			nrun,
			old_rotation
	)

Main loop function, test without OpenMP.

Second version of MainLoop, movable atoms are copied to proteins if needed
rhit is computed here, no need in other module, but need probep

Parameters

tab_protein	: contains all proteins, instance of array_protein_type
rcriteria	: instance of react_criter
o_complexes,trajectories	: for writing complexes and trajectories
geom	: geometry instance
p_restart	: pointer on a restart record
resid_time	: instance of residence_time
type_calc	: instance of type_calculation
param_timestep	: instance of parameter_timestep
param_probe	: instance of probe_type
param_force_energy	: instance of type_force_energy
param_analytic	: structure parameter_analytic
param_metaldesolv	: instance of parameter_metaldesolv
nmax_overlap	: maximum overlap before boost
rboost	: distance of boost
timemax	: maximum time for a trajectory, 0 means infinite
nrun	: number of runs

Here is the call graph for this function: