TABLE 2.

Systems thermalization phases

Time (ps)	Thermalization process	Number of steps and ΔT	Position restraint value (Kcal/mol × Å)
0	EM1	10,000	500
0	EM2	20,000	500
12.5	MD1	25,000 of 0.5 fs	500
0	EM3	15,000	50
25.0	MD2	25,000 of 1.0 fs	50
0	EM4	10,000	25
20.0	MD3	10,000 of 2.0 fs	25
40.0	MD4	20,000 of 2.0 fs	10
40.0	MD5	20,000 of 2.0 fs	10
40.0	MD6	20,000 of 2.0 fs	—

EM, energy minimization; MD, molecular dynamics.