[DFTB-Plus-User] Ammonium formate

[Ruggero Gabbrielli]

Hi,

I am trying to thermalise a simple system containing one formic acid
molecule and one ammonia molecule. I would expect a proton to move from
formic acid to ammonia but this does not happen.

Do you possibly know what I am doing wrong?

Thank you.

Driver = VelocityVerlet{
  # Time step for MD
  TimeStep [fs] = 1.0
  # Use thermostat to maintain temperature
  Thermostat = NoseHoover {
    Temperature [Kelvin] = 310
    # Approximately the highest vibrational frequency of the molecule
    CouplingStrength [cm^-1] = 3200
  }
  # total of 10 ps
  Steps = 10000
  MovedAtoms = 1:-1
  # save every 100 steps
  MDRestartFrequency = 100
}

Hamiltonian = DFTB {
  SCC = Yes
  MaxSCCIterations = 1000
  Filling = Fermi {
    Temperature [Kelvin] = 310
  }
  SlaterKosterFiles = Type2FileNames {
    Prefix = "../../../slakos/mio-ext/"
    Separator = "-"
    Suffix = ".skf"
  }
  MaxAngularMomentum = {
    H = "s"
    O = "p"
    C = "p"
    N = "p"
  }
}

-- 
Ruggero Gabbrielli, PhD
Research Fellow
Laboratory for Bioinspired, Bionic, Nano, Meta Materials & Mechanics
Department of Civil, Environmental and Mechanical Engineering
University of Trento
via Mesiano 77
38123 Trento, Italy
+39 0461 282597
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