{
    "name": "spep_0000",
    "sys_param": {
        "pdb": "/data/scratch/yaoyic/spep_simu/spep_0000/dataset/spep_eq_0000.pdb",
        "forcefield": [
            "amber99sbildn.xml",
            "tip3p.xml"
        ],
        "param": {
            "nonbondedMethod": "PME",
            "nonbondedCutoff": ".9*nanometer",
            "constraints": "HBonds",
            "rigidWater": true,
            "removeCMMotion": true,
            "hydrogenMass": "4*amu"
        }
    },
    "simu_param": {
        "integrator": "LangevinIntegrator",
        "integratorParam": [
            "300*kelvin",
            "1/picosecond",
            "0.004*picoseconds"
        ],
        "integratorConstraintTolerance": 1e-05,
        "platform": "CUDA",
        "properties": {
            "CudaPrecision": "mixed",
            "CudaDeviceIndex": "0"
        }
    },
    "run_param": {
        "totalTime": "2*microseconds",
        "chkptStride": "20*nanoseconds",
        "reportingStride": "2*picoseconds",
        "chkptsDir": "/data/scratch/yaoyic/spep_simu/spep_0000/chkpts",
        "nextChkptIndex": 100
    },
    "report_param": {
        "status": false,
        "recordTraj": true,
        "trajDir": "/data/scratch/yaoyic/spep_simu/spep_0000/traj",
        "recordE": true,
        "recordF": true,
        "outputDir": "/data/scratch/yaoyic/spep_simu/spep_0000/output",
        "trackingAtoms": 22
    }
}