mod_sda_new_common.f90 File Reference

Data Types
type	com_sda::parameter_timestep
	Define type for timestep, can be variable in sda. More...
type	com_sda::probe_type
	Group probe variables. More...
type	com_sda::type_option_omp
	To group OpenMP option, only used for the merging of complexes. More...
type	com_sda::parameter_analytic
	Analytic parameters. To extend for all analytic interactions, include hydrodynamics input. More...
type	com_sda::parameter_metaldesolv
	Group MetalDesolvation parameters. More...
type	com_sda::parameter_pmf
	Group PMF parameters. More...

Modules
module	com_sda
	Module with general small structures.

Variables
real(kind=8), parameter	com_sda::rcnst = 1.987e-3
	if R = 1,987 cal/(mol.K), from k = R/ Na find correct value (wikipedia) 3.289.10^(-24) cal/K here expressed in kcal/mol
real(kind=8), parameter	com_sda::rcnstj = 8.314472d0
real(kind=8), parameter	com_sda::kcnst = 1.3806503e-23
real(kind=8), parameter	com_sda::e_q = 1.602176487e-19
real(kind=8), parameter	com_sda::temper = 300.d0
real(kind=8), parameter	com_sda::epssol = 78.5d0
real(kind=8), parameter	com_sda::epsi_o = 8.854187817e-12
real(kind=8), parameter	com_sda::navo = 6.0221415e23
real(kind=8), parameter	com_sda::pi = 3.14159265358979d0
integer, parameter	com_sda::max_nb_integer_bit = 8
	maximum size for the variable array, not used by sda, but by tool read_record if here, will be easier to modify, should always be less then 16 (integer(kind=2))
integer, parameter	com_sda::max_nb_real_bit = 15
logical	com_sda::exit_prog = .false.
integer, parameter	com_sda::inputf =10
	Input / Output, not all used.. Used for output, has a name which can be modified.
integer, parameter	com_sda::io6 =6
integer, parameter	com_sda::iocmx =55
integer, parameter	com_sda::iocmxn =56
integer, parameter	com_sda::io_restart = 57
integer, parameter	com_sda::iopoti =77
integer, parameter	com_sda::iurxna =52
integer, parameter	com_sda::io_bootstrp = 200
integer, parameter	com_sda::io_boot_fpt = 201
integer, parameter	com_sda::io_steps = 300
integer, parameter	com_sda::io_rdf = 400
integer, parameter	com_sda::iocmxp =88
integer, parameter	com_sda::iopmf =89
integer, parameter	com_sda::io_startend = 83

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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Define general types and global variables