pysimm.apps.mc_md module

pysimm.apps.mc_md.mc_md(gas_sst, fixed_sst=None, mcmd_niter=None, sim_folder=None, mc_props=None, md_props=None, **kwargs)[source]

Performs the iterative hybrid Monte-Carlo/Molecular Dynamics (MC/MD) simulations using lmps for MD and cassandra for MC

Parameters:
  • gas_sst (list of System) – list items describe a different molecule to be inserted by MC
  • fixed_sst (System) – fixed during th MC steps group of atoms (default: None)
Keyword Arguments:
 
  • mcmd_niter (int) – number of MC-MD iterations (default: 10)
  • sim_folder (str) – relative path to the folder with all simulation files (default: ‘results’)
  • mc_props (dictionary) – description of all MC properties needed for simulations (see GCMC and props for details)
  • md_props (dictionary) – description of all Molecular Dynamics settings needed for simulations (see Simulation and MolecularDynamics for details)
Returns:

Final state of the simulated system
Return type:

System