 =================================================
 =                                               =
 =                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    9:25:17 h on 10-11-2017
 SIZES
 -----
 MAXTIP:           100
 MAXATH:            80000
 MAXATP x MAXCONF:  50000

 INPUT FILES
 -----------
    Calc. settings: /data/soft/CMIP/dist/tests/dockrst.in             
       Restart file:1kim.rst                                          
 PDB Guest:           /data/soft/CMIP/dist/tests/1kim_l.pdb             
 Conf. energies:      energies                                          

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

 Parameters
 ----------
 Docking from restart file                                                      
 &cntrl                                                                         
  tipcalc=2,irest=2 orest=1                                                     
  calcgrid=1,readgrid=0,minout=50,splitpdb=0,dields=2                           
  coorfmt=2,focus=1,cutfoc=100,tiprot=5,inifoc=5,ninter=20                      
  clhost=1                                                                      
  fvdw=0.8                                                                      
  cutelec=10.0                                                                  
 &end                                                                           

 Restart file found. Version v2.5.4.1  
 Getting atom types from restart file
 18 VdW parameters loaded successfully

 Getting host structure from restart file
 Host:      4681 atoms loaded, charge    -3.000

 TYPE OF CALCULATION: DOCKING

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

 GRID definition read from restart file
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

 Cutoff check read from restart file
 CLHOST=           1
 EXTERNAL CUTOFF=   0.00000000    
     40274 grid points inside host
     15092 grid points accepted
 Restart file from            1  structures

 Reading VdW data from restart file
 C   N   HO  H   O   
 Reading electrostatic potential from restart file
 Restart file read succesfully

 Checking potentials to calculate...
 VdW Grids completed
 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    1.3750 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   9:25:19 h on 10-11-2017

#T       T I M I N G S 
#T       ---------------
#T         Input:     0.125 s,   5.88%
#T         Setup:     0.000 s,   0.00%
#T         Grids:     0.000 s,   0.00%
#T        Energy:     2.000 s,  94.12%
#T        Output:     0.000 s,   0.00%
 ----------------------------------
#T         TOTAL:     2.125 s ( 0.00 h)
