Sentence examples for minimization to relax from inspiring English sources

This was followed by molecular dynamic simulation (100 ps) and energy minimization to relax the peptide and side-chain atoms of the protein at the binding site.

At the beginning of each simulation, energy minimization was performed to relax the atomic positions of the system.

A short 100 ps energy minimization was employed to relax possible steric conflicts.

Before performing the uniaxial tensile test using MD simulations, conjugate gradient energy minimizations are used to relax the orthorhombic simulation box as well as the atomic position of V-MoS2 sheets, to obtain the common initial configuration and the intrinsic elastic constants at absolute zero temperature (0 K).

In this section, l1 norm instead of l0 norm is used to relax the minimization problem Equation 2; therefore, the objective optimization problem over x in R J is given with the subscript variable l omitted for the sake of clarity as follows { min x ‖ x ‖ 1 s.

All atoms were allowed to relax during energy minimizations, and no symmetry constraints were applied.

The system described above of ~62,000 total atoms underwent 5,000 steps of water molecule minimization keeping all heavy atoms of protein, DNA, and SAH fixed, 2,000 steps of minimization with only the protein backbone fixed to allow protein side chains to relax, and another 5,000 steps of minimization without any constraint on the system.

Variable-cell energy minimizations were performed for the calculations of bulk α-FeOOH, but only the atomic positions were allowed to relax for the energy minimizations of the (010) α-FeOOH surfaces.

All atoms were allowed to relax fully for energy minimization.

The solvated model was first allowed to relax by unrestrained energy minimization (steepest descent) to reach a target maximum force of 1000.0 kJ mol−1·nm−1.

Then each system was allowed to relax by several subsequent minimizations during which decreasing force constants from 500 to 1 kcal·mol−1·Å−2 were applied to the system.