Table 1.
Comparison of thermal averages and root mean squared deviation (RMSD) fluctuations in the potential and pressure computed from CG MD simulations performed with the MS-CG pair forces of 278 and 318 K obtained from the (unscaled) normal and rescaled normal MS-CG equations.
| T=278 K | Average | RMSD |
|---|---|---|
| Potential (kcal∕mol) | ||
| Unscaled | −75.96 | 23.26 |
| Rescaled | −90.70 | 23.33 |
| Pressure (bar) | ||
| Unscaled | 7233.69 | 570.41 |
| Rescaled | 7180.92 | 575.90 |
| T=318 K | ||
| Potential (kcal∕mol) | ||
| Unscaled | −73.73 | 25.60 |
| Rescaled | −265.07 | 25.68 |
| Pressure (bar) | ||
| Unscaled | 8338.49 | 575.69 |
| Rescaled | 7843.17 | 577.25 |