setup_sda.f90 File Reference

Data Types
interface	setup_sda::read_input_file

Modules
module	setup_sda
	Module to simulate the setup of a sda run.

Functions/Subroutines
subroutine	setup_sda::setup_main
subroutine	setup_sda::clean_main

Variables
type(array_protein_type)	setup_sda::tab_protein_unique
type(react_criter)	setup_sda::rcriteria
type(residence_time)	setup_sda::resid_time
type(geometry)	setup_sda::geom
type(record)	setup_sda::o_complexes
type(record)	setup_sda::trajectories
type(record), pointer	setup_sda::p_restart
type(type_calculation)	setup_sda::type_calc
type(parameter_timestep)	setup_sda::param_timestep
type(probe_type)	setup_sda::param_probe
type(type_force_energy)	setup_sda::param_force_energy
type(parameter_analytic)	setup_sda::param_analytic
type(parameter_metaldesolv)	setup_sda::param_metaldesolv
type(parameter_pmf)	setup_sda::param_pmf
type(type_option_omp)	setup_sda::option_omp
real(kind=8)	setup_sda::timemax
real(kind=4)	setup_sda::rboost
integer	setup_sda::nrun
integer	setup_sda::nmax_overlap
logical	setup_sda::account_occurency

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

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group all setup, including read input, used only by test_module (copy of main.f90)