Table 1.
Benchmark of standard analysis tasks using various analysis software packages
MDAnalysis | VMD | CHARMM | Gromacs | |
---|---|---|---|---|
| ||||
Distances (3x) | 1.04 s | 4.81 s | 2.22 s | 14.71 s |
Dihedrals (2x) | 0.80 s | 2.40 s | 2.15 s | 11.92 s |
RMSD | 29.10 s | 4.29 s | 5.09 s | 32.18 s |
Radius of Gyration | 10.16 s | 12.58 s | 12.10 s | 16.87 s |
Radial Distribution | 21 m 24 s | 10 m 38 s | 7 m 1 s | 6 m 6 s |
3-dimensional Density | 1 m 32.31 s | 5 m 52.37 s | – * | 16.93 s |
Currently not implemented within CHARMM as a stand-alone calculation.