Table 1 List of simulation types and lengths.

TypepHTrials/windowsSimulation lengthTotal simulation time
EquilibriumNeutral3500 ns1.50 μs
EquilibriumLow3500 ns1.50 μs
SMD: Single-peptide CVNeutral2025–48 ns945 ns
SMD: Single-peptide CVLow2034–47 ns889 ns
SMD: Coupled CVNeutral1027–41 ns334 ns
SMD: Coupled CVLow1022–34 ns284 ns
Umbrella samplingNeutral69100–322 ns10.67 μs
Umbrella samplingLow7088–206 ns7.51 μs
All trajectories23.63 μs