IMoS v1.12 RESULTS FILE 
 

File: xtal-fix-charge6-cytoc.pdb and excel sheet(if available): 1

Number of atoms: 1743
Molecular Weight:  12279.29 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 1671.3909 A^2 and the Mobility is 0.13371  cm^2/Vs.
Time taken is a mere 8.8183 seconds 
The drag tensor is given by: 
1.164148e-14 -4.605513e-16 -6.339782e-17 
-8.782376e-17 1.218097e-14 -1.552683e-15 
-1.242680e-16 -4.925065e-16 1.212454e-14 
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)
---------------------------
 1671.390929      0.133712 


                        IMoS.cla
--------------------------------------------------------------
excelfile          Savefile           Gas
/Workhorse/xtal-fix-charge6-cytoc.pdb /savefolder/xtal-fix-charge6-cytoc.txt       N2

interface 0 0
fromvalue 1
tovalue 1
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
