Table 1.

Summary of simulations

Name	Structure	Type	Ensemble	Atoms	Size (Å3)	Time (ns)
PIC-eq	PT, IQ, CaM	EQ	NPT/NVT	74,421	94 × 92 × 90	34
PIC-sr-1	PT, IQ, CaM	SMD/RE	NV/NVT	104,662	206 × 70 × 72	80
PIC-re-1∗	PT, IQ, CaM	RE	NVT	104,662	206 × 70 × 72	120
PIC-sr-2∗	PT, IQ, CaM	SMD/RE	NV/NVT	104,662	206 × 70 × 72	20
PIC-re-2†	PT, IQ, CaM	RE	NVT	104,662	206 × 70 × 72	100
P-sr	PT	SMD/RE	NV/NVT	83,840	180 × 70 × 70	100
P-re‡	PT	RE	NVT	83,840	180 × 70 × 70	100

Under the column “Type,” the term “EQ” denotes an equilibrium molecular dynamics simulation, “SMD” denotes constant velocity (2 Å/ns) steered molecular dynamics simulations, and “RE” denotes relaxation simulations. The “Ensemble” column lists the variables held constant during the simulations; “N”, “V”, “P”, and “T” correspond to number of atoms, volume, pressure, and temperature, respectively. Movie S1, Movie S2, and Movie S3 depicting the simulations are provided in the Supporting Material.

^∗Started from the end of simulation PIC-sr-1.

^†Started from the end of simulation PIC-sr-2.

^‡Started from the end of simulation P-sr.