menu.sim-box-0

已经编译好的levoo程序

 ............MENU for SIMULATE in the BOX .............
 ......... Change these parameters if necessary:.......
 
>>>>> Representation of results: through number of electrons
>>>>> Algorithm for the charge integration: <nonconserving>
   1. The box center is at: (   0.00000,   0.00000,   0.00000)
   2. Directions of the box sides are along:
          1      1.00000,   0.00000,   0.00000)
          2      0.00000,   1.00000,   0.00000)
          3      0.00000,   0.00000,   1.00000)
   3. Lengths of the box sides (in A) are:     1.00000    1.00000    1.00000
     >>>> corner of the box is at    -0.50000   -0.50000   -0.50000
   4. The number of charges in each direction:    1   1   1
     >>>> total number of charges =     1
     >>>> the cell volume =    1.00000
   5. The integration grid in each cell of the box:   10  10  10
   6. Scan the box and integrate the charge (reference only):
   7. Get point charges using the grid specified
-------  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: