menu.match-0

来自「已经编译好的levoo程序」· MATCH-0 代码 · 共 26 行

 ..............MENU for SIMULATE ......................
 ......... Change these parameters if necessary:.......
>>>> Dipole moment (e*A):  -40.00000  -40.00000  -41.12812
>>>> Quadrupole moment tensor (e*A*A):
             14.55748    0.00000    3.52430
              0.00000  -31.66499    0.00000
              3.52430    0.00000   17.10751
 
   1. Precision of the summations: 0.100000E-09
   2. The center of your box:
 A=> (   0.000,   0.000,   0.000), fr=> (   0.000,   0.000,   0.000)
   3. Directions of the box sides are: undefined
   4. Lengthes of the sides of the box are: undefined
   5. Grid for the simulating charge:     5    5    5
      Total number of simulating charges =    27
   6. Read the exact potential on the grid <=== undefined!
   8. We fit to every     5-th grid point in the potential
   9. Calculate simulating charges and put them in the file out.dat_1   
-------  G e n e r a l  s e t t i n g s ---------
  An. Coordinates are specified in: <Angstroms> 
  Co. Show current atomic positions in fractional/Cartesian
------ L e a v e   t h e   m e n u -------------
   Q. Return to the previous menu
 
 ------> Choose the item and press ENTER: