user_input_NAMD_GOMC.json

{"total_cycles_namd_gomc_sims": 10,
"starting_at_cycle_namd_gomc_sims": 0,
"gomc_use_CPU_or_GPU": "GPU" ,
"simulation_type": "GCMC",
"only_use_box_0_for_namd_for_gemc": false,
"no_core_box_0": 8,
"no_core_box_1" : 0,
"simulation_temp_k": 298,
"simulation_pressure_bar": 1.01325,
"GCMC_ChemPot_or_Fugacity": "ChemPot",
"GCMC_ChemPot_or_Fugacity_dict": {"TIP3": -1000, "WAT": -2000},
"namd_minimize_mult_scalar": 1,
"namd_run_steps": 500,
"gomc_run_steps": 500,
"set_dims_box_0_list": null,
"set_dims_box_1_list": null,
"set_angle_box_0_list": null,
"set_angle_box_1_list": null,
"starting_ff_file_list_gomc": ["required_data/equilb_box_298K/GOMC_TIPS3P_FF.inp"],
"starting_ff_file_list_namd": ["required_data/equilb_box_298K/NAMD_TIPS3P_FF.inp"],
"starting_pdb_box_0_file": "required_data/equilb_box_298K/TIPS3P_box_0.pdb",
"starting_psf_box_0_file": "required_data/equilb_box_298K/TIPS3P_box_0.psf",
"starting_pdb_box_1_file": "required_data/equilb_box_298K/TIPS3P_reservoir_box_1.pdb",
"starting_psf_box_1_file": "required_data/equilb_box_298K/TIPS3P_reservoir_box_1.psf",
"namd2_bin_directory": "required_data/bin/NAMD_CPU",
"gomc_bin_directory": "required_data/bin"}