N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide (CKI) Summary
TRAJECTORIES
METADATA
| Parameter | Value |
|---|---|
| Method | HamiltonianREMD |
| Number of MD replicas | 16 |
| Length of the MD simulations (ns) | 10 |
| Number of steps between exchanges | 100 |
| Force Field | General Amber Force Field (GAFF) |
| Charge scheme | Semi-Empirical (AM1) |
| REMD Progression | Geometric Progression |
| Initial (low) temperature (K) / Scaling factor | 298 / 1 |
| Final (high) temperature (K) / Scaling factor | 498 / 0.59 |
| Molecule number of atoms | 31 |
| Molecule charge (simulated) | 1 |
| System number of atoms | 1312 |
| Box size in simulations (nm) | 0.8 |
| Solvent model | TIP3P |
| Box type in simulations | Octahedron |
| MD ensemble | NVT |
REMD stats
| 1-2 | 2-3 | 3-4 | 4-5 | 5-6 | 6-7 | 7-8 | 8-9 | 9-10 | 10-11 | 11-12 | 12-13 | 13-14 | 14-15 | 15-16 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Probabilities | 0.82 | 0.82 | 0.82 | 0.82 | 0.83 | 0.83 | 0.84 | 0.84 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.86 |
| # Exchanges | 4132 | 4095 | 4117 | 4107 | 4132 | 4130 | 4202 | 4153 | 4206 | 4230 | 4229 | 4236 | 4230 | 4318 | 4340 |
| Avg. # Exchanges | 0.83 | 0.82 | 0.82 | 0.82 | 0.83 | 0.83 | 0.84 | 0.83 | 0.84 | 0.85 | 0.85 | 0.85 | 0.85 | 0.86 | 0.87 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.2152 | 0.8197 |
| RMSd_exp | 1.4762 | 0.5013 |
| RMSdist_first | 0.4091 | 0.1756 |
| RMSdist_exp | 0.5593 | 0.1217 |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 3.0196 | 0.0747 |
| RgyrX | 2.4714 | 0.0774 |
| RgyrY | 2.5467 | 0.1258 |
| RgyrZ | 2.3710 | 0.0965 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.0599 |
| Standard deviation (Å) | 0.5162 |
Atoms list
| Atom name | Fluctuation (Å) |
|---|---|
| C1 | 1.339 |
| N2 | 1.828 |
| C3 | 1.395 |
| C4 | 0.512 |
| C5 | 1.049 |
| CL5 | 1.684 |
| C6 | 1.531 |
| C7 | 1.1 |
| C8 | 0.27 |
| C9 | 0.411 |
| C10 | 0.181 |
| S | 0.57 |
| O1S | 1.249 |
| O2S | 1.242 |
| N1' | 0.39 |
| C1' | 1.202 |
| C2' | 1.591 |
| N2' | 1.534 |
3D View
Fluctuation Plot