mod_type_calculation.f90 File Reference

Define the type of the calculation : sda_2proteins, sda_energy, sdamm,... More...

Data Types
type	mod_type_calc::type_calculation
	Define an enumeration for the type of the calculation and parameters for the false parralel options. More...

Modules
module	mod_type_calc
	Define the type of calculation, and "false parralel" option.

Functions/Subroutines
character(15) function	mod_type_calc::get_string (this)
	Get the string format of the type_calculation.
integer function	mod_type_calc::get_type_enum (this)
	Get the integer value from the type_calculation.

Variables
integer, parameter	mod_type_calc::sda_2proteins = 1
	enumeration for the type of the calculation
integer, parameter	mod_type_calc::sdamm = 2
integer, parameter	mod_type_calc::sda_koff =3
integer, parameter	mod_type_calc::sda_energy = 4
integer, parameter	mod_type_calc::sda_pmf = 5

Detailed Description

Define the type of the calculation : sda_2proteins, sda_energy, sdamm,...

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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