pysimm.apps.mc_md
¶
Module Contents¶
Functions¶
|
pysimm.apps.mc_md |
- 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]¶
pysimm.apps.mc_md
Performs the iterative hybrid Monte-Carlo/Molecular Dynamics (MC/MD) simulations using
lmps
for MD andcassandra
for MC- Parameters
- 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
andprops
for details)md_props (dictionary) – description of all Molecular Dynamics settings needed for simulations (see
Simulation
andMolecularDynamics
for details)
- Returns
Final state of the simulated system
- Return type