Example selectivity
From MKMCXX
Introduction
In this example, we show how to calculate selectivities and how to perform a degree of selectivity control analysis.
Input
In this example, the following input file is used:
&compounds A; 0; 1 E; 0; 0 F; 0; 0 A*; 1; 0 ; 1 B*; 1; 0 ; 1 C*; 1; 0 ; 1 D*; 1; 0 ; 1 E*; 1; 0 ; 1 F*; 1; 0 ; 1 *; 1; 1.0 &reactions # m^2 amu K sigma sticking J/mol HK; {A} + {*} => {A*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1 HK; {E} + {*} => {E*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1 HK; {F} + {*} => {F*}; 1e-20; 1; 1; 1; 1; 80e3 ; 1 # vf vb Eaf Eab AR; {A*} => {B*}; 1e13; 1e13; 90e3; 90e3 ;1 AR; {B*} => {C*}; 1e13; 1e13; 80e3; 90e3 ;1 AR; {B*} => {D*}; 1e13; 1e13; 70e3; 80e3 ;1 AR; {C*} => {E*}; 1e13; 1e13; 70e3; 120e3 ;1 AR; {D*} => {F*}; 1e13; 1e13; 70e3; 90e3 ;1 &settings TYPE = SEQUENCERUN PRESSURE = 1 REAGENTS = {A} KEYCOMPONENT = {F} EACT=1 ORDERS=1 DRC=1 TDRC=0 DEBUG=1 USETIMESTAMP=0 &runs 300; 1e6; 1e-10; 1e-10 350; 1e6; 1e-10; 1e-10 400; 1e6; 1e-10; 1e-10 450; 1e5; 1e-10; 1e-10 500; 1e4; 1e-10; 1e-10 550; 1e3; 1e-10; 1e-10 600; 1e2; 1e-10; 1e-10 650; 1e1; 1e-10; 1e-10 700; 1e1; 1e-10; 1e-10 750; 1e1; 1e-10; 1e-10 800; 1e0; 1e-10; 1e-10 850; 1e0; 1e-10; 1e-10 900; 1e0; 1e-10; 1e-10 950; 1e0; 1e-10; 1e-10 1000; 1e0; 1e-10; 1e-10 1100; 1e0; 1e-10; 1e-10 1200; 1e0; 1e-10; 1e-10 1300; 1e0; 1e-10; 1e-10 1400; 1e0; 1e-10; 1e-10 1500; 1e0; 1e-10; 1e-10 1600; 1e0; 1e-10; 1e-10 1700; 1e0; 1e-10; 1e-10 1800; 1e0; 1e-10; 1e-10 1900; 1e0; 1e-10; 1e-10 2000; 1e0; 1e-10; 1e-10 &selectivity species_balance; {A}; {E},{F}