IMoS v1.12 RESULTS FILE 
 

File: pdb1y32mod12twomodelsonly.pdb and excel sheet(if available): 1

Number of atoms: 392
Molecular Weight:   2673.29 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Model 1 is 957.2797 A^2 and the Mobility is 0.23441  cm^2/Vs.
Time taken is a mere 0.68872 seconds 
The drag tensor is given by: 
7.460081e-15 8.861296e-16 -5.566854e-16 
4.708676e-16 6.868613e-15 1.157725e-15 
-3.997842e-16 5.763266e-16 6.176092e-15 
in units of kg/s (and includes reduced mass correction)


File: pdb1y32mod12twomodelsonly.pdb and excel sheet(if available): 2

Number of atoms: 392
Molecular Weight:   2673.29 Da
Total Charge: 1


Method used: Trajectory Method
Number of Orientations: 3 
Gas molecules per orientation: 1000

The TM Method used is TMLJ(4-6-12 potential)
The average collision cross section for Model 2 is 819.0766 A^2 and the Mobility is 0.27396  cm^2/Vs.
Time taken is a mere 0.58443 seconds 
The drag tensor is given by: 
6.835832e-15 3.714278e-16 6.563083e-17 
-4.342894e-17 5.940793e-15 3.716071e-16 
6.821203e-16 4.841043e-16 4.767871e-15 
in units of kg/s (and includes reduced mass correction)

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: 304 K
Pressure: 101325 Pa

Lennard Jones parameters for basic 
Atom   eps(J*10^21)     sigma(A)
---------------------------------
H      0.4806000000  2.3000000000
C      0.7449300000  3.5000000000
O      0.9000000000  4.0000000000
N      1.3500000000  3.8400000000
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 OF REGULAR CALCULATIONS 

COLLISION
CROSS SECTION     MOBILITY
     (A^2)        (cm^2/Vs)
---------------------------
  957.279675      0.234410 
  819.076554      0.273962 


                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/Workhorse/pdb1y32mod12twomodelsonly.pdb /savefolder/pdb1y32mod12twomodelsonly.txt       N2

interface 0 0
fromvalue 1
tovalue 2
red_coef 1
Charge 1
radgas 1.5
Mgas 28
Pressure 101325
Mweight 228
Temperature 304
Polarizability 1.7
NrotationsPA 500
NrotationsEHSS 3
NrotationsTM 3
NgastotalEHSS 300000
NgastotalTM 1000
Accommodation 0
Timestep 100
Boxdomain 16
Diffuse? 1
reemvel 1
Other 0
Simplify 0
PA 0
PATSA 0
EHSS/DHSS 0
TM 1
TDHSS 0
qpol 0
LennardJones 1
DTM 0
seed 13
Numthreads 7
Repeatseed 1
DragRG 1
