Table 2. Computational Details of MD and DPD Simulation.

(i) molecular dynamics (MD) simulation
Geometry Optimization
quality	medium	displacement	0.5 Å
algorithms	smart	maximum iteration	500
energy convergence	0.001 kcal/mol	forcefield	COMPASS
force	0.005 kcal mol–1 Å–1	charges	forcefield assigned
truncation	cubic spline	spline width	1.0 Å
cutoff distance	12.5 Å	buffer width	0.5 Å
van der Waals interaction	atom-based	electrostatic interaction	group-based
Amorphous Cell Construction
lattice type	cubic	no. of configurations	10
temperature	298 K	total density of final configurations	1.0 g/cc
Ewald accuracy	0.001 kcal/mol
Blend Module (Mixing Task)
cutoff	12.5 Å	energy samples	10 × 106
spline width	1.0 Å	energy bin width	2.183 kcal/mol
algorithm	smart	cluster samples	1000
time step	1.0 fs	iteration per cluster	20
simulation time	5.0 ps	reference temperature	298 K
Forcite Module (Cohesive Energy Density Task)
quality	medium	total simulation time	5.0 ps
ensemble	NVT	thermostat	Berendsen
time step	1.0 fs	temperature difference	10.0 K
(ii) dissipative particle dynamics (DPD) simulation
bead density	3.0	interaction parameter	25.61
no. of beads	8142 beads	bead mass	54 amu
time step	254.117 fs	radius	3.23 Å in a physical unit
production run	5000 steps	electrostatic interaction	Ewald summation
initial velocities	random configuration	van der Waals interaction	bead-based method
temperature	298 K (kBT = 1)	truncation	cubic spline
cutoff method	12.5 Å	dissipation strength	0.08854 Å
spline width	1.0 Å	dissipation radius	8.0 Å
buffer width	0.5 Å