meld.helpers.setup_data_store

meld.helpers.setup_data_store(system, run_options, remd_info, block_size=50)

Setup the data store

Parameters

• system (ISystem) – The system to be simulated

• run_options (RunOptions) – The run options

• remd_info (REMDInfo) – The replica exchange information

• block_size (int) – The number of steps to store per block