 =================================================
 =                                               =
 =                C M I P  (2.6.7)               =
 =          J. Ll. Gelpi, A. Morreale,           =
 =            F. J. Luque, M.Orozco              =
 =      Dept. Biochemistry. Univ. Barcelona      =
 =                  1999-2021                    =
 =================================================

  Code for ASA calculation by Juan F. Recio       

#T Run started at    9:25: 8 h on 10-11-2017
 SIZES
 -----
 MAXTIP:           100
 MAXATH:            80000
 MAXATP x MAXCONF:  50000

 INPUT FILES
 -----------
    Calc. settings: /data/soft/CMIP/dist/tests/mipn.in                
 VdW Parameters:      /data/soft/CMIP/dist/tests/../dat/vdwprm          
 PDB Host:            /data/soft/CMIP/dist/tests/1kim_h.pdb             

 OUTPUT FILES
 ------------
 LOG file:            1kim.mipn.out                                     
 Grid Out:            1kim_mipn.grd                                     
 Cube Output File:    1kim_mipn.cube                                    

 Parameters
 ----------
 MIP O-  Mehler Solmajer dielectric                                             
 &cntrl                                                                         
  tipcalc=0,irest=0 orest=0                                                     
  calcgrid=1,readgrid=0                                                         
  coorfmt=2,dields=2                                                            
  dimx=46,dimy=30,dimz=37                                                       
  cenx=47.266,ceny=83.4265,cenz=54.174                                          
  intx=0.5,inty=0.5,intz=0.5                                                    
  carmip=-1                                                                     
  cubeoutput=1 	                                                                
  fvdw=0.8                                                                      
 &end                                                                           

 18 VdW parameters loaded successfully

 Host:      4681 atoms loaded, charge    -3.000

 TYPE OF CALCULATION: MIP
 Guest is a OW   with charge  -1.000

 MANUAL GRID
 -----------
Manual Grid                                                                                                                         
 Grid Size:      23.000  15.000  18.500  90.000  90.000  90.000
 Grid density:    46   30   37
 Grid units:      0.500   0.500   0.500
 Grid origin:    35.766  75.926  44.924
 Grid center:    47.266  83.426  54.174
      55366 Grid points

 All input data read succesfully

 CLHOST=           0
 EXTERNAL CUTOFF=   999999.000    
 Checking potentials to calculate...
 - Vdw: OW  
 - Electrostatic 
     Dielectric type    :            2
     Dielectric constant:    2.00000000    
 Vdw energies:
  -OW   -2.45     0.197E+21
 Electrostatic Potentials:  -2359.093  1472.687
 E. Min. at         -24.1634 kcal/mol
   - Offset   :       0.0000 kcal/mol
   - Electr.  :     -23.6824 kcal/mol
   - Vdw      :      -0.4810 kcal/mol
   - Int      :       0.0000 kcal/mol
 Energy grid (BINARY) written successfully
 CUBE file written successfully

#T Run finished at   9:25:11 h on 10-11-2017

#T       T I M I N G S 
#T       ---------------
#T         Input:     0.125 s,   3.57%
#T         Setup:     0.000 s,   0.00%
#T         Grids:     3.375 s,  96.43%
#T        Energy:     0.000 s,   0.00%
#T        Output:     0.000 s,   0.00%
 ----------------------------------
#T         TOTAL:     3.500 s ( 0.00 h)
