MPSCF/scf_params.json at dev · KeithTab/MPSCF · GitHub

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{
    "basis":                "def2-svp",
    "auxbasis":             "def2-svp-jkfit",
    "xc":                   "tpssh",

    "device":               "auto",
    "cuda_visible_devices": "2,3",

    "max_cycle":            300,
    "conv_tol":             1e-8,
    "grid_level":           5,
    "damp":                 0,
    "level_shift":          0.4,

    "maxsteps":             1,

    "hessian":              true,
    "hessian_device":       "gpu",
    "hessian_patch":        true,
    "cphf_grid_level":      null,

    "output_dir":           "outputs",

    "disp":                 "d3bj",

    "verbose":              4,

    "write_fchk":           true,

    "gpu_memory_profile":          true,
    "gpu_memory_profile_interval": 0.2,
    "gpu_memory_profile_output":   "outputs/gpu_scaling_4gpu",

    "resp_a1":              5e-4,
    "resp_a2":              1e-3,
    "resp_b":               0.1,
    "hfree":                true,

    "chgmod":               1,

    "scalef":               1.0,
    "bond_avg":             true,
    "angle_avg":            true,
    "ff_method":            "modseminario",

    "paraset":              "12_6",

    "ligand_metal_bond":    {"L01": true},
    "ligand_charge":         {"L01": -1},

    "optimizer":            "ancopt",
    "optimizer_maxsteps":   1000,

    "conv_tol_grad":        1e-3,

    "metal_complex_eval": {

    "is_metal_ligand_complex": true,
    "correct_ligand_pose": true,
    "ligand_resname": "L01",
    "ligand_chain": null,
    "ligand_resseq": null,
    "ligand_file": null,

    "ligand_topology_source": "auto",
    "download_ligand_ccd": false,
    "ccd_cache_dir": null,
    "ccd_timeout": 15.0,
    "target_metal_serial": null,

    "num_poses": 20,
    "random_seed": 2024,
    "pocket_cutoff": 10.0,
    "score_cutoff": 5.0,

    "min_score_improvement": 0.0,
    "min_metal_donor_distance": 1.5,
    "max_metal_donor_distance": 3.0,
    "clash_distance": 1.2,
    "refine_method": "mmff",

    "device": "auto",
    "runtime_root": null,
    "model_file": null,
    "vocabulary_file": null,
    "failure_policy": "error"

    }
}