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This page gives hints on how to perform a molecular dynamics calculation with the Multibinit package.


Multibinit uses the molecular dynamics algorithms implemented in the Abinit software (see Molecular dynamics in Abinit). For now, only NPT (ionmov=13) and NVT (ionmov==12) simulations are available.


The First lesson on Multibinit explains how to build a lattice model and to run a dynamics.


  • bmass Barostat MASS
  • dtion Delta Time for IONs
  • dynamics Dynamics option for Multibinit
  • ncell Number of Cell
  • nctime NetCdf TIME between output of molecular dynamics informations
  • nnos Number of NOSe masses
  • ntime Number of TIME step
  • optcell OPTimize the CELL shape and dimensions
  • qmass Q thermostat MASS
  • restartxf RESTART from (X,F) history
  • strtarget STRess TARGET
  • temperature molecular dynamics TEMPERATURE (in Kelvin)

Selected Input Files