[DFTB-Plus-User] the distance in molecular dynamics by dftb+

[冯帅]

Dear all：
I am a new user in MD by DFTB+. I have tried to calculate the distance of one atom to surface as a function of simulation time. But I don't know how to get the message of the distance of one atom to surface. Could anyone give me some suggestions? Thank you in advance.
The following is my dftb_in.hsd file
Geometry = GenFormat {                                 
 <<< "geom-opt.gen"                                    
}                                                      
                                                       
Driver = VelocityVerlet {                              
  Steps = 2000                                         
  TimeStep [Femtosecond] = 1.000000000000000           
  Thermostat = None {                                  
    InitialTemperature [Kelvin] = 273.150000000000     
  }                                                    
  OutputPrefix = "geom.out"                            
}                                                      
                                                       
Hamiltonian = DFTB {                                   
  SCC = Yes                                            
  SCCTolerance = 1.0E-005           
  MaxSCCIterations = 9999                              
  Mixer = Broyden {                                    
    MixingParameter = 5.000000000000000E-002           
    CachedIterations = 8                               
  }                                                    
 MaxAngularMomentum = {                                
    Ti = "d"                                           
    O = "p"                                            
    H = "s"                                            
    N = "p"                                            
    C = "p"                                            
    S = "d"                                            
  }                                                    
  Charge = 0.000000000000000E+000                      
  SpinPolarisation = {}                                
  Eigensolver = Standard {}                    
  Dispersion = LennardJones {                          
  Parameters = UFFParameters {}                        
 }                                                     
  Filling = Fermi {                                    
    Temperature [Kelvin] = 1.000000000000000E-008      
  }                                                    
  SlaterKosterFiles = { 
Ti-Ti=''Ti-Ti.skf''
Ti-O =''Ti-O.skf''
Ti-H =''Ti-H.skf''
Ti-N =''Ti-N.skf''
Ti-C =''Ti-C.skf''
Ti-S =''Ti-C.skf''
O-Ti =''O-Ti.skf''
O-O =''O-O.skf''
O-H =''O-H.skf''
O-N =''O-N.skf''
O-C =''O-C.skf''
O-S =''O-S.skf''
H-Ti =''H-Ti.skf''
H-O =''H-O.skf''
H-H =''H-H.skf''
H-N =''H-N.skf''
H-C =''H-C.skf''
H-S =''H-S.skf''
N-Ti =''N-Ti.skf''
N-O =''N-O.skf''
N-H =''N-H.skf''
N-N =''N-N.skf''
N-C =''N-C.skf''
N-S =''N-S.skf''
C-Ti=''C-Ti.skf'' 
C-O =''C-O.skf'' 
C-H =''C-H.skf'' 
C-N =''C-N.skf'' 
C-C =''C-C.skf'' 
C-S =''C-S.skf'' 
S-Ti =''S-Ti.skf'' 
S-O =''S-O.skf'' 
S-H =''S-H.skf'' 
S-N =''S-N.skf'' 
S-C =''S-C.skf'' 
S-S =''S-S.skf'' 
  }                         
  ReadInitialCharges = No   
}                           
                            
Options = {                 
  WriteAutotestTag = Yes    
  RandomSeed = 12321        
}                           
                            
ParserOptions = {           
  ParserVersion = 4         
}                           

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