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“…Afterward, The Particle Mesh Ewald (PME) summation [ 39 ] was used to gain the long-range electrostatic interactions. The systems were balanced at 298K temperature which was controlled using the Berendsen thermostat [ 40 ] and standard pressure (1.01325 bar) for 100 ps using NPT (constant Number of particles, Pressure, and Temperature) ensembles. Finally, a period of 200 ns MD simulation was carried out with 1.25 fs 6-time steps [ 41 ].…”
Section: Methodsmentioning
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“…Afterward, The Particle Mesh Ewald (PME) summation [ 39 ] was used to gain the long-range electrostatic interactions. The systems were balanced at 298K temperature which was controlled using the Berendsen thermostat [ 40 ] and standard pressure (1.01325 bar) for 100 ps using NPT (constant Number of particles, Pressure, and Temperature) ensembles. Finally, a period of 200 ns MD simulation was carried out with 1.25 fs 6-time steps [ 41 ].…”
Section: Methodsmentioning
“…In ab initio calculations, the ground state for a set of atoms is obtained by solving the Schrodinger equation. The time-independent Schrodinger equation for the collection of many atoms is the basis of quantum mechanics (QM) [ 90 , 91 , 92 , 93 , 94 , 95 , 96 , 97 , 98 , 99 , 100 , 101 , 102 , 103 , 104 , 105 , 106 , 107 ]. Most of the computational studies on the chemical stability of AEM study via DFT calculations.…”
Section: Electronic Structure Calculations Based On the Density Funct...mentioning