Example: magic.inp

Here is an example of the input file, representing the system of 2 molecule types (MT1 and MT2), having 10 molecules of each. The program shall read RDF from file MT1MT2.rdf and the IMC will be used for inversion, making 10 iterations in total. As the potentials are not provided, the trial potentials will be deduced from RDFs according to the settings in the [RDFnPOT]RDF file 5 millions MC steps are to be made at every inverse iteration, and half of them are for equilibration.

  NMType = 2
  NameMType = MT1, MT2
  NMolMType = 10, 10
  LMoveMType = TRUE, T 
  Box = 15.0, 15.0, 15.0
  Epsilon = 1.0
  TEMP=303.

  MCSteps = 5000000,
  MCStepsEquil = 2500000,
  MCStepAtom = 0.2, 0.2
  MCStepTransMol = 1.0
  MCStepRotMol = 0.2
  iMCStepTransMol = 50
  iMCStepRotMol = 50
  iCalcEnergy = 100
  RCutEl=0.7
  AF = 2.6
  FQ = 8.0
  ProhibPotLevel=1000.0
  RandomSeed=51
  NMCAutoAdjust = 0
  MCStepAtomAR = 0.5, 0.5
  MCStepRotMolAR =0.5
  MCStepRotMolAR =0.5

  UseIMC = True
  NPointsNB = 70
  NIter=10
  IAverage=50
  REGP = 0.1,
  MaxPotCor=2.0
  KeepStructure=False
  MaxRelDif=10.0
  iPotCorCheck = 250000

  VerboseLevel=5
  InputRDF= MT1MT2.rdf
!  InputPot= 00.111.MT1MT2.pot
  InputStartCoords = start, 0
  Output = 01.111.MT1MT2
  DumpLastConf = .false.
  WriteTraj = 100000