dpti/examples/hti.SiO2-liq.json at 6d1259fbaeb00b3bdf034ec0ec396bf2e5376d25 · Yi-FanLi/dpti · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
{
  "equi_conf": "nvt/out.lmp",
  "ncopies": [
    1,
    1,
    1
  ],
  "lambda_soft_on": [
    "0.00001:0.01000:0.0005",
    "0.01000:0.04000:0.0100",
    "0.04000:0.20000:0.0200",
    "0.20000:0.40000:0.0500",
    "0.40000:0.99999:0.0800",
    "0.99999"
  ],
  "lambda_deep_on": [
    "0.00001:0.0100:0.005",
    "0.01000:0.0400:0.010",
    "0.04000:0.2000:0.020",
    "0.20000:0.4000:0.050",
    "0.40000:0.9999:0.080",
    "0.99999"
  ],
  "lambda_soft_off": [
    "0.00001:0.01000:0.005",
    "0.01000:0.04000:0.010",
    "0.04000:0.20000:0.020",
    "0.20000:0.40000:0.050",
    "0.40000:0.99999:0.080",
    "0.99999"
  ],
  "protect_eps": 1e-6,
  "model": "graph.pb",
  "mass_map": [
       28.08,15.999
  ],
  "soft_param": {
    "sigma_0_0": 3.2,
    "sigma_0_1": 2.95,
    "sigma_1_1": 2.70,
    "epsilon_0_0": 0.0860,
    "epsilon_0_1": 0.2776,
    "epsilon_1_1": 0.0392,
    "activation_0_0": 0.3,
    "activation_0_1": 0.5,
    "activation_1_1": 0.7,
    "n": 1,
    "alpha_lj": 0.5,
    "rcut": 6
  },
  "nsteps": 40000,
  "timestep": 0.002,
  "thermo_freq": 10,
  "dump_freq": 1000,
  "stat_skip": 100,
  "stat_bsize": 10,
  "temp": 2500
}