H2O  d=0.97,  angle HOH 102.18
H2O@TiO2
1) standard relaxation, 0K
  1.1.) TiO2 frozen
   E             -62.3141
   d(O-H)         0.97
   d(Ti-O)        2.18
   angle HOH      111.22
   # steps        65
   CPUTIME       560.332
   remarks converged, 
  1.2.) TiO2  bottom layer frozen
   E              -63.7286 
   d(O-H)         0.97
   d(Ti-O)        2.22
   angle HOH      110.99
   # steps 70
   CPUTIME  596.462
   remarks H2O tilts by 90 deg
  1.3) all free  but Ti in 0 0 0
   E               -65.85465
   d(O-H)           0.97
   d(Ti-O)          4.67
   angle HOH    105.50 
   # steps      37
   CPUTIME      324.656
   remarks no convergecne in 200 steps

2)  MD  , 10K, Andersen 1000 steps (1ps) 
  2.1.) TiO2 frozen
   E             
   d(O-H)       
   d(Ti-O)      
   angle HOH    
   # steps     
   CPUTIME       
   remarks converged, 
  2.2.) TiO2  bottom layer frozen
   E
   d(O-H)
   d(Ti-O)
   angle HOH
   # steps
   CPUTIME 1240.377
   remarks no convergecne in 200 steps
  2.3) all free  (only Ti in 0 0 0 fixed)
   E   -64.4641
   d(O-H)   1.019
   d(Ti-O) 2.75
   angle HOH  115.72
   # steps  1000
   CPUTIME 18708.07
   remarks no convergecne in 200 steps

2)  CONSTRAINED MD  , 10K, Andersen 1000 steps (1ps) 
  2.1.) TiO2 frozen
   E             
   d(O-H)       
   d(Ti-O)      
   angle HOH    
   # steps     
   CPUTIME       
   remarks converged, 
  2.2.) TiO2  bottom layer frozen
   E
   d(O-H)
   d(Ti-O)
   angle HOH
   # steps
   CPUTIME 1240.377
   remarks no convergecne in 200 steps
  2.3) all free  (only Ti in 0 0 0 fixed)
   E   -64.4641
   d(O-H)   1.019
