IMoS v1.10 RESULTS FILE 
 

File: AnalIainb.xlsx          Molecule: Betamethasone

Number of atoms: 58
Molecular Weight:    393.00 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 3000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Betamethasone is 182.9999 A^2 and the Mobility is 1.2563  cm^2/Vs.
Time taken is a mere 0.2305 seconds 

PARAMETERS USED: 

Gas: N2 
Reduction Coef: 1.000 
Molecular mass of Gas: 28.00 Da
Alpha polarization: 1.70 A3
Radius of gas: 1.50 A
Temperature: 301 K
Pressure: 101325 Pa

Lennard Jones parameters 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      0.4806000000  2.3000000000
C      0.7449300000  3.5000000000
O      0.6888600000  3.5000000000
N      0.9291600000  4.2000000000
F      0.1922400000  3.4000000000
Cs     0.5814000000  4.2008100000
Na     0.4167763200  3.5000000000
Cl     0.4167763200  3.5000000000
I      0.6300000000  5.4000000000
K      0.4167763200  3.5000000000
Rb     0.4167763200  3.5000000000
P      0.4167763200  3.5000000000
Ca     0.4167763200  3.5000000000
Li     0.4167763200  3.5000000000
S      0.4167763200  3.5000000000
Other  0.4167763200  3.5000000000


           SUMMARY

COLLISION
CROSS SECTION     MOBILITY
     (A^2)        (cm^2/Vs)
---------------------------
  182.999901      1.256300 


                            AnalIainb.xlsx - Sheet #5
       x             y            z        Radius        Charge                  Atom
---------------------------------------------------------------------------------------
    2.828000    -0.358000     0.697000    1.70000     0.0732980000                12 
    3.530000     0.922000     0.315000    1.70000     0.3556120000          1     12 
    3.519000    -1.589000     0.210000    1.70000    -0.0114740000                12 
    4.698000     0.909000    -0.398000    1.70000    -0.5731030000        393     12 
    4.676000    -1.578000    -0.492000    1.70000    -0.3422710000                12 
    5.270000    -0.319000    -0.814000    1.70000     0.7040040000                12 
    1.363000    -0.257000     0.049000    1.70000     0.1695020000                12 
    0.603000     0.992000     0.553000    1.70000     0.2627080000                12 
    2.881000     2.201000     0.733000    1.70000    -0.1796590000                12 
    1.408000     2.270000     0.257000    1.70000    -0.0188850000                12 
    0.555000    -1.586000     0.053000    1.70000     0.2640670000                12 
   -0.883000    -1.425000    -0.479000    1.70000    -0.2685270000                12 
   -0.779000     1.047000    -0.123000    1.70000    -0.2094130000                12 
   -1.644000    -0.225000     0.108000    1.70000     0.5586250000                12 
   -1.729000     2.204000     0.223000    1.70000    -0.3534250000                12 
   -3.114000     1.749000    -0.332000    1.70000     0.4012190000                12 
   -2.910000     0.212000    -0.726000    1.70000    -0.0633570000                12 
    6.386000    -0.375000    -1.513000    1.52000    -0.5244070000                16 
    0.624000    -2.128000     1.375000    1.52000    -0.6963410000                16 
    2.830000    -0.461000     2.269000    1.70000    -0.4245090000                12 
    1.633000    -0.045000    -1.333000    1.47000    -0.2925830000                19 
    0.476000     0.888000     1.636000    1.10000    -0.0297600000                 1 
   -1.964000    -0.444000     1.604000    1.70000    -0.4970350000                12 
   -4.226000    -0.593000    -0.640000    1.70000     0.4011790000                12 
   -4.858000    -1.137000     0.633000    1.70000     0.2551210000                12 
   -6.212000    -1.450000     0.451000    1.52000    -0.6571920000                16 
   -4.822000    -0.801000    -1.691000    1.52000    -0.4758700000                16 
   -2.516000     0.182000    -2.096000    1.52000    -0.6554290000                16 
   -4.286000     2.152000     0.573000    1.70000    -0.4211420000                12 
    1.081000    -2.258000    -0.639000    1.10000     0.0356860000                 1 
   -3.280000     2.224000    -1.303000    1.10000     0.0023710000                 1 
    3.066000    -2.536000     0.488000    1.10000     0.1610950000                 1 
    5.192000     1.841000    -0.663000    1.10000     0.2089700000                 1 
    5.177000    -2.483000    -0.817000    1.10000     0.2220970000                 1 
    2.905000     2.260000     1.829000    1.10000     0.0704640000                 1 
    3.446000     3.058000     0.356000    1.10000     0.1012260000                 1 
    1.394000     2.461000    -0.821000    1.10000     0.0425910000                 1 
    0.930000     3.126000     0.741000    1.10000     0.0463920000                 1 
   -0.834000    -1.309000    -1.565000    1.10000     0.0891220000                 1 
   -1.409000    -2.373000    -0.294000    1.10000     0.0495010000                 1 
   -0.593000     1.094000    -1.201000    1.10000     0.1114510000                 1 
   -1.782000     2.363000     1.307000    1.10000     0.0820060000                 1 
   -1.421000     3.153000    -0.226000    1.10000     0.0980320000                 1 
   -0.002000    -2.861000     1.447000    1.10000     0.4426730000                 1 
    3.860000    -0.400000     2.633000    1.10000     0.1281260000                 1 
    2.259000     0.354000     2.714000    1.10000     0.1522900000                 1 
    2.386000    -1.403000     2.581000    1.10000     0.1812000000                 1 
   -2.597000     0.340000     2.022000    1.10000     0.0988600000                 1 
   -2.471000    -1.400000     1.761000    1.10000     0.0730440000                 1 
   -1.053000    -0.482000     2.201000    1.10000     0.1317000000                 1 
   -4.279000    -2.037000     0.908000    1.10000     0.0201420000                 1 
   -4.770000    -0.435000     1.465000    1.10000     0.0684310000                 1 
   -3.306000    -0.073000    -2.607000    1.10000     0.4332390000                 1 
   -4.200000     1.760000     1.592000    1.10000     0.0918450000                 1 
   -4.312000     3.244000     0.655000    1.10000     0.1127080000                 1 
   -5.252000     1.839000     0.166000    1.10000     0.1019140000                 1 
   -6.358000    -1.593000    -0.499000    1.10000     0.4204510000                 1 
    6.757000     0.501000    -1.713000    1.10000     0.4714190000                 1 


                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/filefolder/AnalIainb.xlsx /savefolder/savefile.txt       N2

interface 0 0
fromvalue 5
tovalue 5
Charge 1
Mgas 28
radgas 1.5
Polarizability 1.7
Pressure 101325
Mweight 55000
Temperature 301
NrotationsPA 500
NgastotalEHSS 300000
NgastotalTM 3000
Acommodation 0
reemvel 6
PA 0
EHSS/DHSS 0
TM 1
LennardJones 1
qpol 0
TDHSS 0
seed 5
Numthreads 11
Repeat_seed 1
