 =================================================
 =                                               =
 =                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    9:25:11 h on 10-11-2017
 SIZES
 -----
 MAXTIP:           100
 MAXATH:            80000
 MAXATP x MAXCONF:  50000

 INPUT FILES
 -----------
    Calc. settings: /data/soft/CMIP/dist/tests/dock.in                
 VdW Parameters:      /data/soft/CMIP/dist/tests/../dat/vdwprm          
 PDB Host:            /data/soft/CMIP/dist/tests/1kim_h.pdb             
 PDB Guest:           /data/soft/CMIP/dist/tests/1kim_l.pdb             
 Conf. energies:      energies                                          

 OUTPUT FILES
 ------------
 LOG file:            1kim.dock.out                                     
 Restart file:        1kim.rst                                          
 Grid Out:            1kim.dock.grd                                     
 Min coords:          1kim_h_1kim_l.dock                                

 Parameters
 ----------
 Docking Mehler Solmajer dielectric                                             
 &cntrl                                                                         
  tipcalc=2,irest=0 orest=1                                                     
  calcgrid=1,readgrid=0,minout=50,splitpdb=0                                    
  coorfmt=2,dields=2,focus=1,cutfoc=100,tiprot=5,inifoc=5,ninter=20             
  dimx=46,dimy=30,dimz=37                                                       
  cenx=47.266,ceny=83.4265,cenz=54.174                                          
  intx=0.5,inty=0.5,intz=0.5                                                    
  clhost=1                                                                      
  fvdw=0.8                                                                      
 &end                                                                           

 18 VdW parameters loaded successfully

 Host:      4681 atoms loaded, charge    -3.000

 TYPE OF CALCULATION: DOCKING

 Guest:   31 atom(s), charge  -0.010,    1 conformation(s) loaded

 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=           1
 EXTERNAL CUTOFF=   999999.000    
     40274 grid points inside host
     15092 grid points accepted
 Checking potentials to calculate...
 - Vdw: C   
 - Vdw: N   
 - Vdw: HO  
 - Vdw: H   
 - Vdw: O   
 - Electrostatic 
     Dielectric type    :            2
     Dielectric constant:    2.00000000    
 Vdw energies:
  -C    -2.08     0.242E+21
  -N    -2.72     0.254E+21
  -HO    0.00      0.00    
  -H   -0.827     0.256E+20
  -O    -2.74     0.161E+21
 Electrostatic Potentials:  -2359.093  1472.687
 Energy grids written to disk
 C   N   HO  H   O   e   
 Euler angles         125
 Focussing requested (           1 )
 Initial steps:           5
 Initial rotation completed (         125  or.)
 Beginning initial grid evaluation...
 Completed           55 grid points accepted
 Euler angles        8000
 Main grid Rotation completed ( 8000 or.)
#T Initial grid evaluation    1.5000 s
#T First Main Grid iteration time:     0.0000 s
#T Expected remaining docking time:       0.00s (    0.00h)
 E. Min. at         -20.2293 kcal/mol
   - Offset   :       0.0000 kcal/mol
   - Electr.  :      -4.8660 kcal/mol
   - Vdw      :     -15.3633 kcal/mol
   - Int      :       0.0000 kcal/mol
 Energy grid (BINARY) written successfully
Output coordinates:      50 conformations written succesfully

#T Run finished at   9:25:17 h on 10-11-2017

#T       T I M I N G S 
#T       ---------------
#T         Input:     0.000 s,   0.00%
#T         Setup:     0.000 s,   0.00%
#T         Grids:     3.375 s,  61.36%
#T        Energy:     2.125 s,  38.64%
#T        Output:     0.000 s,   0.00%
 ----------------------------------
#T         TOTAL:     5.500 s ( 0.00 h)
