sampling dict | populations_refined dict | basin_free_energy_kcal_per_mol dict | comparison_vymetal2010 dict | J_HN_Ha_Hz dict | J_HN_Ha_experiment_Hz dict | force_labels dict | thermo_stability dict | provenance dict |
|---|---|---|---|---|---|---|---|---|
{
"replicas": 5,
"frames_total": 500005,
"ns_per_replica": 100,
"statistical_inefficiency_g": 440.9,
"effective_independent_samples": 1134,
"phi_decorrelation_time_ps": 8,
"helical_extended_transitions_per_replica": [
722,
603,
617,
662,
699
],
"transitions_per_ns_mean": 6.61,
"m... | {
"alphaR": {
"mean": 0.2061,
"std": 0.0107
},
"alphaL": {
"mean": 0.0005,
"std": 0.0006
},
"PPII": {
"mean": 0.3369,
"std": 0.0156
},
"beta": {
"mean": 0.1763,
"std": 0.009
},
"bridge": {
"mean": 0.2516,
"std": 0.0124
},
"other": {
"mean": 0.0287,
"... | {
"alphaR": 0.29,
"alphaL": 3.91,
"PPII": 0,
"beta": 0.38,
"bridge": 0.17,
"other": 1.46
} | {
"alphaR": {
"ours_pct": [
40.2,
2
],
"vymetal2010_pct": [
37.5,
2.6
]
},
"alpha_prime": {
"ours_pct": [
6.1,
0.4
],
"vymetal2010_pct": [
5,
0.3
]
},
"beta": {
"ours_pct": [
36.4,
1.7
],
"vymetal2010_pct":... | {
"Hu-Bax-1997": {
"mean": 6.79,
"std": 0.01
},
"Vuister-Bax-1993": {
"mean": 6.75,
"std": 0.01
},
"Wang-Bax-1996": {
"mean": 6.86,
"std": 0.01
}
} | {
"range": [
5.59,
5.68
],
"source": "Graf 2007 (doi:10.1021/ja0660406) Table 3, interior Ala",
"karplus_matched_set": "Hu-Bax-1997",
"matched_minus_exp_Hz": 1.15
} | {
"units": "kJ/mol/nm (GROMACS); x KJNM_TO_KCALA for kcal/mol/Angstrom",
"n_solute_atoms": 22,
"mean_abs_force": 1242.4,
"median_abs_force": 1053.4,
"p99_abs_force": 3615.8,
"max_abs_force": 7403.7,
"max_abs_force_kcal_per_mol_A": 176.95,
"nonfinite_values": 0,
"lag1_force_autocorr_mean": -0.002
} | {
"note": "sd is thermostatted -> stationarity (drift~0), not energy conservation",
"temperature_K": {
"mean": 298.21,
"drift_per_ns": 0,
"drift_per_ns_abs_max": 0.001
},
"total_energy_kJ_per_mol": {
"mean": -26014.69,
"drift_per_ns": 0.002,
"drift_per_ns_abs_max": 0.038
}
} | {
"residue": "ala",
"force_field": "amber03",
"water_model": "tip3p",
"integrator": "sd (Langevin)",
"timestep_ps": 0.001,
"ref_temperature_K": 298,
"solute_constraints": "none (flexible -- complete force labels)",
"water_constraints": "rigid (SETTLE)",
"electrostatics": "PME, 1.0 nm cutoff",
"sampl... |
No dataset card yet
- Downloads last month
- 84