3-pyridin-4-yl-2,4-dihydro-indeno[1,2-.c.]pyrazole Summary
TRAJECTORIES
METADATA
| Parameter | Value |
|---|---|
| Method | HamiltonianREMD |
| Number of MD replicas | 16 |
| Lenght of the MD simulations (ns) | 10 |
| Number of steps between exchanges | 100 |
| Force Field | General Amber Force Field (GAFF) |
| Charge scheme | BCC-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 | 58 |
| Molecule charge (simulated) | 1 |
| System number of atoms | 2947 |
| 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 | 0.85 | 0.85 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.86 | 0.87 | 0.87 | 0.87 | 0.87 | 0.88 | 0.87 | 0.88 |
| # Exchanges | 4256 | 4281 | 4320 | 4288 | 4252 | 4287 | 4287 | 4314 | 4398 | 4337 | 4368 | 4337 | 4379 | 4352 | 4392 |
| Avg. # Exchanges | 0.85 | 0.86 | 0.86 | 0.86 | 0.85 | 0.86 | 0.86 | 0.86 | 0.88 | 0.87 | 0.87 | 0.87 | 0.88 | 0.87 | 0.88 |
RMSd Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| RMSd_first | 1.4845 | 0.4519 |
| RMSd_exp | - | - |
| RMSdist_first | 0.6445 | 0.3106 |
| RMSdist_exp | - | - |
RMSd Plot
Rgyr Averages
Reduced chart version
| Name | Average (Å) | Standard deviation (Å) |
|---|---|---|
| Rgyr | 5.3838 | 0.1968 |
| RgyrX | 5.2273 | 0.2250 |
| RgyrY | 3.6235 | 0.1050 |
| RgyrZ | 4.1844 | 0.1468 |
Rgyr Plot
Fluctuation Averages
| Name | Atomic_Fluct |
| Average (Å) | 1.2102 |
| Standard deviation (Å) | 0.4341 |
Atoms list
| Atom name | Fluctuation |
|---|---|
| O | 0.1249 |
| O1 | 0.1038 |
| O2 | 0.1203 |
| N | 0.1005 |
| C | 0.0886 |
| C1 | 0.1302 |
| C2 | 0.1076 |
| C3 | 0.1499 |
| C4 | 0.1547 |
| C5 | 0.1496 |
| C6 | 0.1543 |
| C7 | 0.1189 |
| C8 | 0.0846 |
| C9 | 0.0654 |
| C10 | 0.046 |
| C11 | 0.1406 |
| C12 | 0.0812 |
| C13 | 0.0699 |
| C14 | 0.0647 |
| C15 | 0.0614 |
| C16 | 0.0655 |
| C17 | 0.14 |
| C18 | 0.1403 |
| C19 | 0.1927 |
| C20 | 0.1931 |
| C21 | 0.1986 |
| C22 | 0.1567 |
| C23 | 0.1845 |
3D View
Fluctuation Plot