Table 5. Total Simulation Time for Each Force Field and Summary of Results from Table 4a.
force field | min. score (%) | mean (%) | max. score (%) | total time (μs) |
---|---|---|---|---|
parmbsc0 | 18 | 31 | 43 | 165 |
parm99χ_Yil | 19 | 31 | 46 | 166 |
ff10 | 21 | 33 | 42 | 162 |
parmTor | 14 | 23 | 36 | 166 |
Mean % is an average of 16 simulations for a given force field. Simulation for r(UUUU) with “<5 Å” starting structure is also included.