com_sda Module Reference

Module with general small structures. More...

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

Variables
real(kind=8), parameter	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 More...
real(kind=8), parameter	rcnstj = 8.314472d0
real(kind=8), parameter	kcnst = 1.3806503e-23
real(kind=8), parameter	e_q = 1.602176487e-19
real(kind=8), parameter	temper = 300.d0
real(kind=8), parameter	epssol = 78.5d0
real(kind=8), parameter	epsi_o = 8.854187817e-12
real(kind=8), parameter	navo = 6.0221415e23
real(kind=8), parameter	pi = 3.14159265358979d0
integer, parameter	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)) More...
integer, parameter	max_nb_real_bit = 15
logical	exit_prog = .false.
integer, parameter	inputf =10
	Input / Output, not all used.. Used for output, has a name which can be modified. More...
integer, parameter	io6 =6
integer, parameter	iocmx =55
integer, parameter	iocmxn =56
integer, parameter	io_restart = 57
integer, parameter	iopoti =77
integer, parameter	iurxna =52
integer, parameter	io_bootstrp = 200
integer, parameter	io_boot_fpt = 201
integer, parameter	io_steps = 300
integer, parameter	io_rdf = 400
integer, parameter	iocmxp =88
integer, parameter	iopmf =89
integer, parameter	io_startend = 83

Detailed Description

Module with general small structures.

Variable Documentation

e_q

real( kind=8 ), parameter com_sda::e_q = 1.602176487e-19

epsi_o

real( kind=8 ), parameter com_sda::epsi_o = 8.854187817e-12

epssol

real( kind=8 ), parameter com_sda::epssol = 78.5d0

exit_prog

logical com_sda::exit_prog = .false.

inputf

integer, parameter com_sda::inputf =10

Input / Output, not all used..
Used for output, has a name which can be modified.

io6

integer, parameter com_sda::io6 =6

io_boot_fpt

integer, parameter com_sda::io_boot_fpt = 201

io_bootstrp

integer, parameter com_sda::io_bootstrp = 200

io_rdf

integer, parameter com_sda::io_rdf = 400

io_restart

integer, parameter com_sda::io_restart = 57

io_startend

integer, parameter com_sda::io_startend = 83

io_steps

integer, parameter com_sda::io_steps = 300

iocmx

integer, parameter com_sda::iocmx =55

iocmxn

integer, parameter com_sda::iocmxn =56

iocmxp

integer, parameter com_sda::iocmxp =88

iopmf

integer, parameter com_sda::iopmf =89

iopoti

integer, parameter com_sda::iopoti =77

iurxna

integer, parameter com_sda::iurxna =52

kcnst

real( kind=8 ), parameter com_sda::kcnst = 1.3806503e-23

max_nb_integer_bit

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))

max_nb_real_bit

integer, parameter com_sda::max_nb_real_bit = 15

navo

real( kind=8 ), parameter com_sda::navo = 6.0221415e23

pi

real( kind=8 ), parameter com_sda::pi = 3.14159265358979d0

rcnst

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

rcnstj

real( kind=8 ), parameter com_sda::rcnstj = 8.314472d0

temper

real( kind=8 ), parameter com_sda::temper = 300.d0