[DFTB-Plus-User] Format of the MD run results

[gaguilar at inescporto.pt]

Hi,

I was running a MD calculation of a complex system of a peptide and  
several solvents, de resulting .xyz file have seven columns for each  
atom. I think that the first three columns are the initial coordinates  
(and does not change in all the file), but I am unsure about the  
meaning of the last four columns. anybody can help me?

Other question if the first three columns are the final coordinates,  
why they does not change? Attached is my input file.

thanks in advance,

Gerardo González Aguilar
Senior Researcher
INESC-Porto
Portugal


----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.
-------------- next part --------------
Geometry = GenFormat {
<<< "name.gen"
}

Driver = VelocityVerlet {
  MovedAtoms = Range { 1 -1 }
  Steps = 10000
  TimeStep = 1.0e-15
  KeepStationary = Yes
  MDRestartFrequency=10
  Thermostat =Andersen{
  Temperature[Kelvin] = 300
  ReselectProbability = 0.5
  ReselectIndividually = Yes
  AdaptFillingTemp = No
  }
  OutputPrefix = "geom_out"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  MaxSCCIterations = 1000
  Mixer = Broyden {
    MixingParameter = 0.2
  }

 SlaterKosterFiles = Type2FileNames {
Prefix = "../params/"
Separator = "-"
Suffix = ".skf"
LowerCaseTypeName = No
}

  MaxAngularMomentum = {
    O = "p"
    H = "s"
    C= "p"
    N= "p"
    Si ="p"
  }
  Charge = 0.0
  SpinPolarisation = {}
  Filling = Fermi {
    Temperature [Kelvin] = 300.0
  }
}

Options = {}

ParserOptions = {
  ParserVersion = 3
}