Table 1. PIPER run times for one rotation using a single core of a 2008 2 GHz quad-core Xeon processor.
Phase | Run time (s) | % total |
---|---|---|
ligand rotation | 0.00 | 0 |
charge assignment | 0.23 | 2.3 |
FFT of ligand grids | 4.51 | 45.4 |
modulation of grid pairs | 0.22 | 2.2 |
IFFT of ligand grids | 4.51 | 45.4 |
accumulation of desolvation terms | 0.24 | 2.4 |
scoring and filtering | 0.23 | 2.3 |
Total | 9.94 | 100 |
P = 18 so 22 correlations are computed. Steps performed once are negligible over thousands of iterations