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EC minimization is conducted with given heat flux rate or given temperature difference.
Then, a calculation of energy minimization is conducted to optimize the molecular geometry.
The role of λ is sustained and the actual minimization is conducted till it converges (with respect to the predefined error bound of the particular optimization method).
Thus, in all related works, the actual minimization is conducted by the transition from an elliptic EL PDE, to a parabolic PDE with the artificial time.
Similar(56)
The BNMPH was generated from Chemdraw (Chemdraw Ultra 8.0) and the energy minimization was conducted by Chem3D (Ultra 8.0) [ 18].
Prior to unbiased equilibration and production MD runs, energy minimizations were conducted using the steepest descent algorithm for 1000 steps on restrained heavy atoms, followed by 1000 additional steps on restrained Cα atoms.
After packing the molecules randomly, an energy minimization of the corresponding system is conducted with a steepest descent algorithm.
Potential energy minimization calculations were conducted with the program AMBER and the parm99 force field.
Potential energy minimization calculations were conducted with the program X-PLOR (35).
Potential energy minimization calculations were conducted with AMBER (version 7.0 78) and the parm99 force field.
Because the RCT found no difference in the primary clinical outcomes, a cost minimization analysis was conducted.
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