Fig 1.
Architecture of OpenMM.
Table 1.
Custom forces supported by OpenMM 7.0.
Table 2.
Benchmark results for various protein systems in explicit solvent simulated with PME.
Table 3.
Benchmark results for DHFR in explicit solvent using AMOEBA2013.
Table 4.
Effect of precision model on performance.
Table 5.
Energy drift for different precision models for the DHFR explicit solvent system.
Table 6.
Comparison of energy components, as calculated by Amber and OpenMM.
Table 7.
Comparison of forces as computed by Amber and OpenMM.
Table 8.
Comparison of energy components, as calculated by Gromacs and OpenMM.
Table 9.
Comparison of forces as computed by Gromacs and OpenMM.
Table 10.
Comparison of energy components, as calculated by CHARMM and OpenMM.
Table 11.
Comparison of forces as computed by CHARMM and OpenMM.